Molecule

ID:77413

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c14-9-6-10(12(16)17)13(7-9)11(15)8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,16,17)
InChIKey
YLJPKSKTKJEACX-UHFFFAOYSA-N
Canonic Smiles
OC1CN(C(C1)C(=O)O)C(=O)c1ccccc1
Isomeric Smiles
N1(C(=O)c2ccccc2)C(C(=O)O)CC(C1)O
Calculated Properties
JChem
Acid pKa
3.560255
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7144046
LogD (pH = 7.4)
-3.137224
Log P
0.2192777
Molar Refractivity
59.6186
Polarizability
22.845978
Polar Surface Area
77.84
Rotatable Bonds
2
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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