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131758 71 9 | Cheminformatics

Chemical : (2,3-diphenylcyclopropyl)methyl phenyl sulfoxide, trans-

Casrn : 131758-71-9

MolName : (2,3-diphenylcyclopropyl)methyl phenyl sulfoxide, trans-

MolecularFormula : C22H20OS

Smiles : O=S(CC(C1c2ccccc2)C1c1ccccc1)c1ccccc1

InChI : InChI=1S/C22H22OS/c23-24(19-14-8-3-9-15-19)16-20-21(17-10-4-1-5-11-17)22(20)18-12-6-2-7-13-18/h1-15,20-22H,16,24H2

InChIK : CHVSILHJRSHMRB-UHFFFAOYSA-N

CanonicalSyTyLFy : 3fe4eb0828a216ee

TotalMolweight : 332.466

Molweight : 332.466

MonoisotopicMass : 332.123485

CLogP : 5.4691

CLogS : -4.421

H Acceptors : 1

TotalSurfaceArea : 253.26

Relative PSA : 0.08971

PolarSurfaceArea : 36.28

Druglikeness : -2.4308

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.5

Molecula Flexibility : 0.47011

Molecular Complexity : 0.70492

Fragments : 1

Non HAtoms : 24

NonCHAtoms : 2

Electronegative Atoms : 2

StereoCenters : 3

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 18

Sp3Atoms : 5

Symmetricatoms : 11

StereoCon : unknown chirality

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000269-65-7nonenonenoneC12H19N3205.3040.25629
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
1000166-63-1nonehighnoneC20H23N8O2Br487.361-0.90793
1000018-70-1nonenonenoneC15H18N2O6322.316-6.5762
100010-21-7nonenonenoneC14H21NO219.327-4.2999
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100-55-0nonenonenoneC6H7NO109.128-1.9045
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
100-40-3nonenonehighC8H12108.183-9.1684
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
100-93-6highhighhighC19H18N2O2S338.43-12.848
100020-94-8highnonelowC12H17OCl212.719-11.962
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000018-44-9nonenonenoneC13H16N2O5280.279-2.3885
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100004-80-6nonenonenoneC13H11NO3229.234-1.3547
100031-88-7nonenonehighC10H30O3Si4310.689-53.619
100-26-5nonenonenoneC7H5NO4167.12-1.5746
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
100-91-4nonenonehighC17H25NO3291.393.3475
100-05-0nonenonenoneCl.C6H4N3O2150.117-9.1371
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
017257-81-7nonenonenoneC6H10O2114.1430.9106
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000-68-6nonenonenoneC3H9NO3S2171.24-3.0843
10-35-5nonenonenoneC4H6O2BrF184.992-23.473
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-66-3highnonehighC7H8O108.14-2.0846
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
10001-13-5nonenonehighC12H22N2O210.323.9217
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
100009-23-2nonenonehighC17H22226.362-9.7346
100-38-9nonenonehighC6H15NS133.2580.17671
1000-83-5lowhighhighC2H6N2OS106.149-2.264
100-75-4highhighhighC5H10N2O114.147-0.86877
100-77-6nonenonenoneC6H4N2Cl.Cl139.565-4.1248
100-09-4nonenonenoneC8H8O3152.149-1.597
1000-86-8nonenonenoneC7H1296.1723-10.397
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-79-8nonelownoneC6H12O3132.158-9.8672
100-62-9lownonenoneC7H7N105.14-1.1924