Molecule

ID:14273

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c14-11(15)10-7-4-8-13(10)12(16)17-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,14,15)
InChIKey
OUPMLYISWFZSNV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)Oc1ccccc1
Isomeric Smiles
N1(C(CCC1)C(=O)O)C(=O)Oc1ccccc1
Calculated Properties
JChem
Acid pKa
3.564852
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13919657
LogD (pH = 7.4)
-1.564934
Log P
1.7900505
Molar Refractivity
59.0314
Polarizability
23.101162
Polar Surface Area
66.84
Rotatable Bonds
3
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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