Molecule

ID:77052

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉ClN₂O₂
Molecular Mass
272.68646
Exact Mass
272.03525522
Charge
0
InChI
InChI=1S/C14H9ClN2O2/c15-10-3-1-2-8(6-10)13-16-11-5-4-9(14(18)19)7-12(11)17-13/h1-7H,(H,16,17)(H,18,19)
InChIKey
CMXJACFXYBTVAJ-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1nc2c([nH]1)ccc(c2)C(=O)O
Isomeric Smiles
[nH]1c2ccc(cc2nc1c1cccc(c1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.3297007
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8597003
LogD (pH = 7.4)
0.41983563
Log P
2.1932578
Molar Refractivity
82.1311
Polarizability
29.097795
Polar Surface Area
65.98
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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