Molecule

ID:50349

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₂ClNO₃
Molecular Mass
313.73508
Exact Mass
313.05057093
Charge
0
InChI
InChI=1S/C17H12ClNO3/c18-11-6-7-12-13(9-15(20)21)16(19-14(12)8-11)17(22)10-4-2-1-3-5-10/h1-8,19H,9H2,(H,20,21)
InChIKey
HQRJGLVSBRTHME-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c([nH]c2c1ccc(c2)Cl)C(=O)c1ccccc1
Isomeric Smiles
c1(c(c2c([nH]1)cc(cc2)Cl)CC(=O)O)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.0060806
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1895103
LogD (pH = 7.4)
0.53757256
Log P
3.693155
Molar Refractivity
83.7099
Polarizability
33.239487
Polar Surface Area
70.16
Rotatable Bonds
4
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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