Chemical : Ethyl 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate
Casrn : 1000018-71-2 |
MolName : Ethyl 4-(4-methylpiperazin-1-yl)-3-nitrobenzoate |
MolecularFormula : C14H19N3O4 |
Smiles : CCOC(c(cc1)cc([N+]([O-])=O)c1N1CCN(C)CC1)=O |
InChI : InChI=1S/C14H19N3O4/c1-3-21-14(18)11-4-5-12(13(10-11)17(19)20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3 |
InChIK : SHIZECNQEQRLRD-UHFFFAOYSA-N |
CanonicalSyTyLFy : b816178115f98880 |
TotalMolweight : 293.322 |
Molweight : 293.322 |
MonoisotopicMass : 293.137557 |
CLogP : -0.0908 |
CLogS : -2.122 |
H Acceptors : 7 |
TotalSurfaceArea : 225.1 |
Relative PSA : 0.26904 |
PolarSurfaceArea : 78.6 |
Druglikeness : -2.5213 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : aromatic nitro |
Shape Index : 0.61905 |
Molecula Flexibility : 0.46562 |
Molecular Complexity : 0.77625 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |