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159419 86 0 | Cheminformatics

Chemical : (2-Benzylidenecyclopropyl)methanol

Casrn : 159419-86-0

MolName : (2-Benzylidenecyclopropyl)methanol

MolecularFormula : C11H12O

Smiles : OCC(C1)C1=Cc1ccccc1

InChI : InChI=1S/C11H12O/c12-8-11-7-10(11)6-9-4-2-1-3-5-9/h1-6,11-12H,7-8H2/t11-/m1/s1

InChIK : GWSBTYVRIBPLTQ-LLVKDONJSA-N

CanonicalSyTyLFy : dac03b0ec34b3d93

TotalMolweight : 160.215

Molweight : 160.215

MonoisotopicMass : 160.088815

CLogP : 2.1158

CLogS : -2.387

H Acceptors : 1

H Donors : 1

TotalSurfaceArea : 130.84

Relative PSA : 0.10012

PolarSurfaceArea : 20.23

Druglikeness : -3.1524

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.75

Molecula Flexibility : 0.4229

Molecular Complexity : 0.56122

Fragments : 1

Non HAtoms : 12

NonCHAtoms : 1

Electronegative Atoms : 1

StereoCenters : 1

Rotatable Bond : 2

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 4

Symmetricatoms : 2

StereoCon : racemate

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100-22-1highhighnoneC10H16N2164.2510.40939
1000018-07-4nonenonenoneC14H13N3O239.2771.9531
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
100-51-6highhighhighC7H8O108.14-2.2456
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
1000339-22-9nonenonenoneC8H5NO4F2217.127-8.0943
10002-30-9nonenonenoneC12H9NOS215.2750.083087
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000303-67-2nonenonenoneC6H8N2O124.1432.717
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
1000-84-6nonenonehighC4H9NO87.1215-6.3779
100-89-0nonenonelowC18H36O6B2370.1-16.157
1000-23-3highhighlowC4H6O4Cl2Sn307.704-8.6766
100009-92-5nonenonenoneC20H23NO4341.4064.6216
100021-47-4nonenonenoneC13H17N5O6339.307-2.7249
1000018-51-8nonenonenoneC10H10N2O2S2254.3331.3137
100-76-5nonenonehighC7H13N111.1873.5517
100-13-0nonenonelowC8H7NO2149.149-10.212
1000068-65-4nonenonenoneC13H15NO4BF279.074-46.077
100-86-7nonenonenoneC10H14O150.22-2.4187
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000-86-8nonenonenoneC7H1296.1723-10.397
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-27-6lownonenoneC8H9NO3167.163-9.2735
100007-67-8highnonelowC5H7OClF2156.559-12.702
100-99-2nonenonelowC12H27Al198.328-22.009
10002-06-9nonenonenoneC10H8N3ClS237.7142.0874
1000017-98-0nonenonenoneC8H4N2O2BrCl275.489-2.5326
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100-93-6highhighhighC19H18N2O2S338.43-12.848
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
10003-94-8nonenonenoneC9H16N2O18P4564.118-31.509
100-12-9nonenonenoneC8H9NO2151.164-7.7443
100011-00-5nonenonenoneC15H24O2236.354-18.044
100007-87-2nonenonenoneC16H9N2OBr325.1640.88714
1000339-26-3nonenonenoneC14H7N2OBrCl2370.033-0.59356
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100-83-4highnonelowC7H6O2122.123-4.1407
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
1000-78-8highlownoneC11H24N2184.326-10.254
1000-44-8highhighlowC7H7Cl126.586-8.5908
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
10003-67-5nonenonenoneC33H62O6554.849-22.973
100021-05-4nonenonenoneC21H28O2312.4510.95307
1000269-66-8nonenonenoneC12H20N4220.3190.5423
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100031-92-3nonenonehighC10H30OSi4278.691-53.619
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
1000018-50-7nonenonenoneC13H16N2O4264.28-7.3568
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-01-6nonenonenoneC6H6N2O2138.126-7.2389