Molecule

ID:75313

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂
Molecular Mass
166.60758
Exact Mass
166.02977591
Charge
0
InChI
InChI=1S/C8H7ClN2/c1-5-10-7-3-2-6(9)4-8(7)11-5/h2-4H,1H3,(H,10,11)
InChIKey
NICFDLORAOTXMD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nc([nH]2)C
Isomeric Smiles
[nH]1c(nc2cc(ccc12)Cl)C
Calculated Properties
JChem
Acid pKa
12.5996275
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3416018
LogD (pH = 7.4)
1.9656593
Log P
1.9866134
Molar Refractivity
44.214
Polarizability
18.271729
Polar Surface Area
28.68
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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