Molecule

ID:68081

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c14-10(15)12(6-7-12)13-11(16)17-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,16)(H,14,15)
InChIKey
KHINKCGJKZSHAJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1(CC1)C(=O)O)OCc1ccccc1
Isomeric Smiles
C1(CC1)(C(=O)O)NC(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6409686
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.14697355
LogD (pH = 7.4)
-1.6194535
Log P
1.7088469
Molar Refractivity
58.9344
Polarizability
23.117643
Polar Surface Area
75.63
Rotatable Bonds
5
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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