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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
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100012-67-7highhighhighC12H12O5236.222-19.846
100-75-4highhighhighC5H10N2O114.147-0.86877
100-10-7nonehighhighC9H11NO149.192-1.8715
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
100033-28-1lownonehighC6H9N7179.186-2.3035
100-02-7nonenonenoneC6H5NO3139.11-7.5665
100-79-8nonelownoneC6H12O3132.158-9.8672
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000339-45-6nonenonehighC8H14O2F2180.193-28.199
100-18-5nonenonenoneC12H18162.275-2.5088
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100-07-2highhighlowC8H7O2Cl170.595-10.49
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
1000-57-3highnonelowC6H16SSn238.969-7.4261
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000152-84-0nonenonenoneC6H2NBr2F3304.891-10.75
1000018-59-6nonenonelowC10H15O2BrS279.197-14.078
100-65-2highnonenoneC6H7NO109.128-1.548
100021-05-4nonenonenoneC21H28O2312.4510.95307
100-86-7nonenonenoneC10H14O150.22-2.4187
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000339-54-7nonenonenoneC9H7O2F3204.147-11.176
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000-83-5lowhighhighC2H6N2OS106.149-2.264
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
100-61-8highnonenoneC7H9N107.155-0.23765
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100-01-6nonenonenoneC6H6N2O2138.126-7.2389
10001-13-5nonenonehighC12H22N2O210.323.9217
100-48-1nonenonenoneC6H4N2104.112-6.0498
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100-82-3nonenonenoneC7H8NF125.146-3.4112
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
10001-08-8nonenonehighC11H22N2O198.309-3.1037
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664