Molecule

ID:14713

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c14-11(10-6-3-7-17-10)13-9-5-2-1-4-8(9)12(15)16/h1-2,4-5,10H,3,6-7H2,(H,13,14)(H,15,16)
InChIKey
MBSHSAISLICYDE-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCO1)Nc1ccccc1C(=O)O
Isomeric Smiles
c1(c(cccc1)C(=O)O)NC(=O)C1CCCO1
Calculated Properties
JChem
Acid pKa
3.5546796
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.023122571
LogD (pH = 7.4)
-1.3961535
Log P
1.9621713
Molar Refractivity
61.9169
Polarizability
23.08415
Polar Surface Area
75.63
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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