Molecule

ID:25153

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O
Molecular Mass
182.60698
Exact Mass
182.02469053
Charge
0
InChI
InChI=1S/C8H7ClN2O/c9-5-1-2-6-7(3-5)11-8(4-12)10-6/h1-3,12H,4H2,(H,10,11)
InChIKey
NIWRFQPRPJVQLO-UHFFFAOYSA-N
Canonic Smiles
OCc1nc2c([nH]1)cc(cc2)Cl
Isomeric Smiles
n1c([nH]c2c1ccc(c2)Cl)CO
Calculated Properties
JChem
Acid pKa
10.831151
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.1238208
LogD (pH = 7.4)
1.1686811
Log P
1.1693654
Molar Refractivity
45.9162
Polarizability
18.96766
Polar Surface Area
48.91
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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