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100009 99 2 | Cheminformatics

Chemical : 1-(2-Dimethylaminoethyl)-3,6,7-trimethoxyphenanthren-4-ol

Casrn : 100009-99-2

MolName : 1-(2-Dimethylaminoethyl)-3,6,7-trimethoxyphenanthren-4-ol

MolecularFormula : C21H25NO4

Smiles : CN(C)CCc(c1ccc(cc(c(OC)c2)OC)c2c11)cc(OC)c1O

InChI : InChI=1S/C21H25NO4/c1-22(2)9-8-14-11-19(26-5)21(23)20-15(14)7-6-13-10-17(24-3)18(25-4)12-16(13)20/h6-7,10-12,23H,8-9H2,1-5H3

InChIK : HVZVJBZDWBORKU-UHFFFAOYSA-N

CanonicalSyTyLFy : 9f4cff9e88aea30f

TotalMolweight : 355.433

Molweight : 355.433

MonoisotopicMass : 355.178359

CLogP : 3.5457

CLogS : -4.212

H Acceptors : 5

H Donors : 1

TotalSurfaceArea : 277.93

Relative PSA : 0.16785

PolarSurfaceArea : 51.16

Druglikeness : 2.9337

Mutagenic : low

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5

Molecula Flexibility : 0.23997

Molecular Complexity : 0.88286

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 6

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 14

Sp3Atoms : 12

Symmetricatoms : 1

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
100-87-8nonenonenoneC7H8O3S172.204-10.732
100019-64-5nonenonenoneC9H10N2O7FP308.157-34.083
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100-95-8nonenonenoneCl.C23H41N2O361.592-17.647
100-71-0nonenonenoneC7H9N107.155-2.2725
100-79-8nonelownoneC6H12O3132.158-9.8672
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
1000-86-8nonenonenoneC7H1296.1723-10.397
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100-52-7highhighhighC7H6O106.124-4.225
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100-54-9nonenonenoneC6H4N2104.112-6.0498
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100005-44-5highnonelowC7H5O2ClS188.634-11.771
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100019-40-7nonenonenoneC14H15NO3245.277-1.947
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-82-3nonenonenoneC7H8NF125.146-3.4112
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100005-12-7nonenonelowC11H10NCl191.662.2675
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000269-66-8nonenonenoneC12H20N4220.3190.5423
100-99-2nonenonelowC12H27Al198.328-22.009
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100007-67-8highnonelowC5H7OClF2156.559-12.702
1000018-39-2highhighlowC13H20N2O2S268.381.9315
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-47-0highnonehighC7H5N103.124-6.0498
10001-13-5nonenonehighC12H22N2O210.323.9217
100-90-3nonenonenoneC14H16N4O3S320.3724.7301
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000339-33-2nonenonenoneC10H11NClF199.6550.76
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
100011-00-5nonenonenoneC15H24O2236.354-18.044
100008-89-7nonenonenoneC11H10N4O3246.225-1.8465