Molecule
ID:67994
General Information
Molecular Formula
C₉H₆ClNO
Molecular Mass
179.60304
Exact Mass
179.0137915
Charge
0
InChI
InChI=1S/C9H6ClNO/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1-5H,(H,11,12)
InChIKey
SDRJFDTZVULXDE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nc(cc2)O
Isomeric Smiles
n1c(ccc2ccc(cc12)Cl)O
Calculated Properties
JChem
Acid pKa
11.833492
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.025825
LogD (pH = 7.4)
3.0258214
Log P
3.0258374
Molar Refractivity
47.0785
Polarizability
19.40935
Polar Surface Area
33.12
Rotatable Bonds
0
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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