Molecule

ID:24024

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O₂
Molecular Mass
225.63172
Exact Mass
225.03050419
Charge
0
InChI
InChI=1S/C9H7N3O2.ClH/c13-9(14)8-5-7(11-12-8)6-3-1-2-4-10-6;/h1-5H,(H,11,12)(H,13,14);1H
InChIKey
LFMKIALFYQDOPW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1)c1ccccn1.Cl
Isomeric Smiles
c1(cc(n[nH]1)c1ncccc1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.4846902
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.9523483
LogD (pH = 7.4)
-2.3236306
Log P
1.0562674
Molar Refractivity
49.1144
Polarizability
19.535734
Polar Surface Area
78.87
Rotatable Bonds
2
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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