Molecule

ID:59978

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₄
Molecular Mass
262.26126
Exact Mass
262.09535694
Charge
0
InChI
InChI=1S/C13H14N2O4/c1-7(2)5-10(13(18)19)15-11(16)8-3-4-14-6-9(8)12(15)17/h3-4,6-7,10H,5H2,1-2H3,(H,18,19)/t10-/m0/s1
InChIKey
ILFJDGIIVXIPLQ-JTQLQIEISA-N
Canonic Smiles
CC(C[C@H](N1C(=O)c2c(C1=O)cncc2)C(=O)O)C
Isomeric Smiles
N1(C(=O)c2c(C1=O)ccnc2)[C@H](C(=O)O)CC(C)C
Calculated Properties
JChem
Acid pKa
3.121681
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4067357
LogD (pH = 7.4)
-2.4666233
Log P
0.74091876
Molar Refractivity
66.3067
Polarizability
24.911016
Polar Surface Area
87.57
Rotatable Bonds
4
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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