Molecule

ID:113997

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClN₂O₂
Molecular Mass
208.6012
Exact Mass
208.00395509
Charge
0
InChI
InChI=1S/C9H5ClN2O2/c10-8-7-5(2-1-3-11-7)4-6(12-8)9(13)14/h1-4H,(H,13,14)
InChIKey
YLISLRCKZWMAIW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2cccnc2c(n1)Cl
Isomeric Smiles
n1c(c2c(cc1C(=O)O)cccn2)Cl
Calculated Properties
JChem
Acid pKa
3.545232
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.17243873
LogD (pH = 7.4)
-1.5821929
Log P
1.6543577
Molar Refractivity
50.5727
Polarizability
20.362558
Polar Surface Area
63.08
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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