Molecule

ID:74583

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClNO₃
Molecular Mass
265.69228
Exact Mass
265.05057093
Charge
0
InChI
InChI=1S/C13H12ClNO3/c14-12-10(6-3-7-11(12)16)15-9-5-2-1-4-8(9)13(17)18/h1-2,4-5,15H,3,6-7H2,(H,17,18)
InChIKey
BCYBETOJGFRLIU-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=C1Cl)Nc1ccccc1C(=O)O
Isomeric Smiles
N(C1=C(C(=O)CCC1)Cl)c1c(cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9128044
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1967446
LogD (pH = 7.4)
-0.41682816
Log P
2.7901006
Molar Refractivity
71.425
Polarizability
25.840212
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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