Molecule

ID:18037

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-7(12(15)16)13-9-5-3-4-6-10(9)17-8(2)11(13)14/h3-8H,1-2H3,(H,15,16)
InChIKey
TYKNSYRLVRTNBF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(N1C(=O)C(C)Oc2c1cccc2)C
Isomeric Smiles
N1(C(=O)C(Oc2c1cccc2)C)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.684201
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.57987744
LogD (pH = 7.4)
-2.0775776
Log P
1.2341918
Molar Refractivity
59.0134
Polarizability
23.094162
Polar Surface Area
66.84
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
No Data Available
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Molecule Details
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References
Bioactivity
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