Molecule

ID:40319

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂
Molecular Mass
178.61828
Exact Mass
178.02977591
Charge
0
InChI
InChI=1S/C9H7ClN2/c10-8-4-2-1-3-7(8)9-5-6-11-12-9/h1-6H,(H,11,12)
InChIKey
DWBQZNMWKPXWEK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1cc[nH]n1
Isomeric Smiles
n1c(c2c(Cl)cccc2)cc[nH]1
Calculated Properties
JChem
Acid pKa
14.640055
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9144511
LogD (pH = 7.4)
2.9145489
Log P
2.91455
Molar Refractivity
49.3144
Polarizability
19.968801
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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