Molecule

ID:92054

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O
Molecular Mass
180.5911
Exact Mass
180.00904047
Charge
0
InChI
InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
InChIKey
GOBVWEUSCRFCPB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(=O)[nH]cn2
Isomeric Smiles
n1c[nH]c(=O)c2cc(ccc12)Cl
Calculated Properties
JChem
Acid pKa
10.175163
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3269423
LogD (pH = 7.4)
1.3281828
Log P
1.3287865
Molar Refractivity
47.7042
Polarizability
16.901695
Polar Surface Area
41.46
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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