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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
1000-41-5nonenonelowC10H18O154.252-9.05
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-65-2highnonenoneC6H7NO109.128-1.548
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100027-27-8nonenonenoneCH3I.C20H24N2292.4253.4994
100-34-5nonenonenoneCl.C6H5N2105.12-4.365
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-69-6nonenonenoneC7H7N105.14-4.4598
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100007-62-3nonenonehighC8H13NO139.197-8.1398
100016-58-8nonehighnoneC19H19NO5341.3621.8385
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-99-2nonenonelowC12H27Al198.328-22.009
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
10001-13-5nonenonehighC12H22N2O210.323.9217
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000-36-8nonenonenoneC11H25O3P236.29-27.011
100005-12-7nonenonelowC11H10NCl191.662.2675
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-52-7highhighhighC7H6O106.124-4.225
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-64-1highhighnoneC6H11NO113.159-6.4182
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
100004-54-4nonehighnoneC4H8Te183.708-3.9699
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000068-24-5nonenonelowC13H15NO4BCl295.529-44.638
100-61-8highnonenoneC7H9N107.155-0.23765
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
100-86-7nonenonenoneC10H14O150.22-2.4187
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000-83-5lowhighhighC2H6N2OS106.149-2.264
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
10001-82-8nonenonenoneC24H26N4O5S482.5599.4242
100-63-0highhighnoneC6H8N2108.144-4.3224
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000-30-2nonenonehighC9H16O140.225-7.4662
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
100-76-5nonenonehighC7H13N111.1873.5517