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14291 95 3 | Cheminformatics

Chemical : (1alpha,5alpha,17alpha)-1-Fluoroandrost-2-en-17-yl acetate

Casrn : 14291-95-3

MolName : (1alpha,5alpha,17alpha)-1-Fluoroandrost-2-en-17-yl acetate

MolecularFormula : C21H31O2F

Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC[C@H]3CC=C4)[C@H]1[C@@]3(C)[C@H]4F)[C@@H]2OC(C)=O

InChI : InChI=1S/C21H31FO2/c1-13(23)24-19-10-9-16-15-8-7-14-5-4-6-18(22)21(14,3)17(15)11-12-20(16,19)2/h4,6,14-19H,5,7-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1

InChIK : AKXMLSPPIQRPMU-QKSWPAOXSA-N

CanonicalSyTyLFy : 20c69b765ed16286

TotalMolweight : 334.473

Molweight : 334.473

MonoisotopicMass : 334.230808

CLogP : 4.3673

CLogS : -5.038

H Acceptors : 2

TotalSurfaceArea : 249.02

Relative PSA : 0.092523

PolarSurfaceArea : 26.3

Druglikeness : -2.7305

Mutagenic : none

Tumorigenic : none

Reproductive Effective : low

Irritant : none

Nasty Functions :

Shape Index : 0.5

Molecula Flexibility : 0.19374

Molecular Complexity : 0.9244

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 3

Electronegative Atoms : 3

StereoCenters : 8

Rotatable Bond : 2

Rings Closures : 4

Small Rings : 4

Sp3Atoms : 19

StereoCon : this enantiomer

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100022-13-7nonenonenoneHCl.C20H21NO4339.392.3133
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
100-28-7highlowlowC7H4N2O3164.12-21.552
1000018-24-5nonenonenoneC12H18N4O3266.3-0.33651
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000-84-6nonenonehighC4H9NO87.1215-6.3779
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
1000339-33-2nonenonenoneC10H11NClF199.6550.76
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-18-5nonenonenoneC12H18162.275-2.5088
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
100-66-3highnonehighC7H8O108.14-2.0846
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-20-9highnonelowC8H4O2Cl2203.024-10.706
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-76-5nonenonehighC7H13N111.1873.5517
100020-95-9highnonelowC12H17OCl212.719-11.962
100-61-8highnonenoneC7H9N107.155-0.23765
100-81-2nonenonenoneC8H11N121.182-2.1005
1000-91-5nonenonehighC5H14OSi118.251-35.679
100019-40-7nonenonenoneC14H15NO3245.277-1.947
100-45-8nonenonehighC7H9N107.155-10.018
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000-22-2lowhighlowC6H14O2FPS200.213-11.052
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100-89-0nonenonelowC18H36O6B2370.1-16.157
100011-00-5nonenonenoneC15H24O2236.354-18.044
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000-69-7highnonelowC7H18SSn252.996-9.6969
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100-69-6nonenonenoneC7H7N105.14-4.4598
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-54-9nonenonenoneC6H4N2104.112-6.0498
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
10002-37-6nonenonenoneC9H16N2O168.239-3.8085
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100011-01-6nonenonenoneC9H18O2158.24-2.3462
1000-57-3highnonelowC6H16SSn238.969-7.4261
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000303-67-2nonenonenoneC6H8N2O124.1432.717