Molecule

ID:52810

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClNO
Molecular Mass
179.60304
Exact Mass
179.0137915
Charge
0
InChI
InChI=1S/C9H6ClNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)
InChIKey
OJEBWFGRUPIVSD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)ccc(n2)O
Isomeric Smiles
c1(ccc2c(c1)ccc(n2)O)Cl
Calculated Properties
JChem
Acid pKa
11.714998
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0258262
LogD (pH = 7.4)
3.0258164
Log P
3.0258374
Molar Refractivity
47.0785
Polarizability
19.406912
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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