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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
100010-99-9nonenonenoneC11H24O2188.31-23.185
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-54-9nonenonenoneC6H4N2104.112-6.0498
100-55-0nonenonenoneC6H7NO109.128-1.9045
100005-01-4nonenonehighC8H21BrSSi2285.397-52.815
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-10-7nonehighhighC9H11NO149.192-1.8715
100-74-3highnonehighC6H13NO115.1753.7593
100-76-5nonenonehighC7H13N111.1873.5517
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100-82-3nonenonenoneC7H8NF125.146-3.4112
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-06-1nonenonenoneC9H10O2150.176-1.6836
100-91-4nonenonehighC17H25NO3291.393.3475
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000-43-7highhighhighC8H18Cl2Si213.223-31.848
100009-99-2lowhighnoneC21H25NO4355.4332.9337
100-02-7nonenonenoneC6H5NO3139.11-7.5665
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000339-51-4nonenonenoneC7H4NO4F185.11-8.2861
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
1000279-69-5nonenonenoneC20H19N2O3ClS402.9015.7907
10003-67-5nonenonenoneC33H62O6554.849-22.973
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000068-42-7nonenonenoneC10H11NO3BrFS324.169-2.2263
100-97-0highhighhighC6H12N4140.1891.5849
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100-93-6highhighhighC19H18N2O2S338.43-12.848
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
100-49-2nonenonenoneC7H14O114.187-9.3679
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
1000-00-6nonenonehighC10H26OSi2218.487-62.76
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000-83-5lowhighhighC2H6N2OS106.149-2.264
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
100-46-9nonenonenoneC7H9N107.155-2.0712
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-64-1highhighnoneC6H11NO113.159-6.4182
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000284-35-4nonenonehighC16H24O4280.363-11.936
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
100-07-2highhighlowC8H7O2Cl170.595-10.49
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100033-28-1lownonehighC6H9N7179.186-2.3035
1000303-67-2nonenonenoneC6H8N2O124.1432.717