Molecule

ID:14349

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂ClNO₂
Molecular Mass
261.70358
Exact Mass
261.05565631
Charge
0
InChI
InChI=1S/C14H12ClNO2/c15-8-5-6-12-10(7-8)13(14(17)18)9-3-1-2-4-11(9)16-12/h5-7H,1-4H2,(H,17,18)
InChIKey
CGVBPPIOLNNDNE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)c(C(=O)O)c1c(n2)CCCC1
Isomeric Smiles
c12c(c3c(nc1ccc(c2)Cl)CCCC3)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6044998
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7964572
LogD (pH = 7.4)
0.36626142
Log P
3.5713713
Molar Refractivity
69.0987
Polarizability
27.614481
Polar Surface Area
50.19
Rotatable Bonds
1
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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