Molecule
ID:114014
General Information
Molecular Formula
C₉H₇ClN₂
Molecular Mass
178.61828
Exact Mass
178.02977591
Charge
0
InChI
InChI=1S/C9H7ClN2/c1-6-5-8-7(12-9(6)10)3-2-4-11-8/h2-5H,1H3
InChIKey
ZLMWTBCPHZEGLU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2ncccc2nc1Cl
Isomeric Smiles
n1c(c(cc2c1cccn2)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.636593
LogD (pH = 7.4)
2.63672
Log P
2.6367216
Molar Refractivity
48.3577
Polarizability
19.740902
Polar Surface Area
25.78
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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