Molecule
ID:87397
General Information
Molecular Formula
C₈H₇ClN₂
Molecular Mass
166.60758
Exact Mass
166.02977591
Charge
0
InChI
InChI=1S/C8H7ClN2/c9-4-6-1-2-7-5-10-11-8(7)3-6/h1-3,5H,4H2,(H,10,11)
InChIKey
ODXPUHSZXVWKAT-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccc2c(c1)[nH]nc2
Isomeric Smiles
[nH]1ncc2ccc(cc12)CCl
Calculated Properties
JChem
Acid pKa
12.017261
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8835295
LogD (pH = 7.4)
1.8835393
Log P
1.8835498
Molar Refractivity
45.94
Polarizability
18.29119
Polar Surface Area
28.68
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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