Chemical : Ethanimidic acid, ethyl ester
Casrn : 1000-84-6 |
MolName : Ethanimidic acid, ethyl ester |
MolecularFormula : C4H9NO |
Smiles : CCOC(C)=N |
InChI : InChI=1S/C4H9NO/c1-3-6-4(2)5/h5H,3H2,1-2H3 |
InChIK : JMIAPORGEDIDLT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 6eae3d9057e5bef4 |
TotalMolweight : 87.1215 |
Molweight : 87.1215 |
MonoisotopicMass : 87.068414 |
CLogP : 0.1361 |
CLogS : -0.067 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 82.09 |
Relative PSA : 0.31185 |
PolarSurfaceArea : 33.08 |
Druglikeness : -6.3779 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.83333 |
Molecula Flexibility : 0.28013 |
Molecular Complexity : 0.80472 |
Fragments : 1 |
Non HAtoms : 6 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Sp3Atoms : 4 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |