Molecule

ID:58400

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-2-17-10-6-4-3-5-9(10)13-11(14)7-8-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)/b8-7-
InChIKey
BLCLJDWSZXZERU-FPLPWBNLSA-N
Canonic Smiles
CCOc1ccccc1NC(=O)/C=C\C(=O)O
Isomeric Smiles
C(=C\C(=O)Nc1ccccc1OCC)\C(=O)O
Calculated Properties
JChem
Acid pKa
3.0221024
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.84987354
LogD (pH = 7.4)
-1.8793874
Log P
1.5925243
Molar Refractivity
64.0961
Polarizability
23.561123
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
No Data Available
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Molecule Details
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References
Bioactivity
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