Molecule
ID:10254
General Information
Molecular Formula
C₉H₆ClNO
Molecular Mass
179.60304
Exact Mass
179.0137915
Charge
0
InChI
InChI=1S/C9H6ClNO/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H
InChIKey
DLWSAUPFARYKDH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1ccno1
Isomeric Smiles
c1cnoc1c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.50906
LogD (pH = 7.4)
2.5090623
Log P
2.5090623
Molar Refractivity
47.3185
Polarizability
19.126165
Polar Surface Area
26.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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