Molecule

ID:23966

General Information
Structure
Molecular Formula
C₁₂H₉ClN₂O₃
Molecular Mass
264.66446
Exact Mass
264.03016984
Charge
0
InChI
InChI=1S/C12H8N2O3.ClH/c15-12(16)7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-17-10;/h1-6H,(H,13,14)(H,15,16);1H
InChIKey
IJXVNAGIBIMQHZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)nc([nH]2)c1ccco1.Cl
Isomeric Smiles
c12c([nH]c(n1)c1ccco1)ccc(c2)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.869572
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.29490498
LogD (pH = 7.4)
-1.2621869
Log P
1.7297424
Molar Refractivity
69.7172
Polarizability
24.11607
Polar Surface Area
79.12
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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