Molecule

ID:35651

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₄
Molecular Mass
235.23592
Exact Mass
235.0844579
Charge
0
InChI
InChI=1S/C12H13NO4/c1-2-8(12(15)16)13-9-5-3-4-6-10(9)17-7-11(13)14/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKey
NKHFPPQOFJMSST-UHFFFAOYSA-N
Canonic Smiles
CCC(N1C(=O)COc2c1cccc2)C(=O)O
Isomeric Smiles
N1(C(=O)COc2c1cccc2)C(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.6822536
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.62800056
LogD (pH = 7.4)
-2.124586
Log P
1.1879499
Molar Refractivity
59.0435
Polarizability
23.094324
Polar Surface Area
66.84
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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