Molecule

ID:39753

General Information
Structure
Molecular Formula
C₇H₆ClNO
Molecular Mass
155.58164
Exact Mass
155.0137915
Charge
0
InChI
InChI=1S/C7H6ClNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5+
InChIKey
QKWBTCRVPQHOMT-WEVVVXLNSA-N
Canonic Smiles
O/N=C/c1ccc(cc1)Cl
Isomeric Smiles
N(=C\c1ccc(Cl)cc1)/O
Calculated Properties
JChem
Acid pKa
7.619508
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2958975
LogD (pH = 7.4)
2.0953286
Log P
2.2992725
Molar Refractivity
41.2685
Polarizability
15.454244
Polar Surface Area
32.59
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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