Molecule

ID:19237

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O₃
Molecular Mass
226.61648
Exact Mass
226.01451977
Charge
0
InChI
InChI=1S/C9H6N2O3.ClH/c12-8-6(9(13)14)5-10-7-3-1-2-4-11(7)8;/h1-5H,(H,13,14);1H
InChIKey
LSIGZSGHORQZTP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2n(c1=O)cccc2.Cl
Isomeric Smiles
c1(c(=O)n2c(nc1)cccc2)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.7147148
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6592859
LogD (pH = 7.4)
-3.174178
Log P
0.12530936
Molar Refractivity
49.0034
Polarizability
17.658775
Polar Surface Area
69.97
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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