Molecule

ID:30414

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₃
Molecular Mass
256.68552
Exact Mass
256.06146997
Charge
0
InChI
InChI=1S/C11H12N2O3.ClH/c1-16-7-2-3-8-9(6-7)13-10(12-8)4-5-11(14)15;/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15);1H
InChIKey
AMHLFPMQPSRYSS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]c(n2)CCC(=O)O.Cl
Isomeric Smiles
n1c([nH]c2c1ccc(c2)OC)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.877498
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.58262104
LogD (pH = 7.4)
-1.9426266
Log P
-0.4484692
Molar Refractivity
56.7657
Polarizability
23.196472
Polar Surface Area
75.21
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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