Molecule

ID:62796

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₃
Molecular Mass
264.66446
Exact Mass
264.03016984
Charge
0
InChI
InChI=1S/C12H9ClN2O3/c1-7-2-3-9(6-14-7)18-11-10(12(16)17)4-8(13)5-15-11/h2-6H,1H3,(H,16,17)
InChIKey
OOBCIPPJWPDKOM-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)C(=O)O)Oc1ccc(nc1)C
Isomeric Smiles
c1(c(ncc(c1)Cl)Oc1cnc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.3091836
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.79303205
LogD (pH = 7.4)
-0.8359702
Log P
1.0342695
Molar Refractivity
64.951
Polarizability
24.926977
Polar Surface Area
72.31
Rotatable Bonds
3
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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