Molecule

ID:83887

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClN₂O₂
Molecular Mass
208.6012
Exact Mass
208.00395509
Charge
0
InChI
InChI=1S/C9H5ClN2O2/c10-9-6(2-1-5-11-9)12-7(13)3-4-8(12)14/h1-5H
InChIKey
JVJJPDZQLVCNFU-UHFFFAOYSA-N
Canonic Smiles
O=C1C=CC(=O)N1c1cccnc1Cl
Isomeric Smiles
N1(c2c(nccc2)Cl)C(=O)C=CC1=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.85227764
LogD (pH = 7.4)
0.852281
Log P
0.85228103
Molar Refractivity
51.7349
Polarizability
19.125982
Polar Surface Area
50.27
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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