Molecule

ID:59932

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄
Molecular Mass
248.23468
Exact Mass
248.07970687
Charge
0
InChI
InChI=1S/C12H12N2O4/c1-6(2)9(12(17)18)14-10(15)7-3-4-13-5-8(7)11(14)16/h3-6,9H,1-2H3,(H,17,18)/t9-/m0/s1
InChIKey
KTDYLXVLROCGRL-VIFPVBQESA-N
Canonic Smiles
CC([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)C(C)C
Calculated Properties
JChem
Acid pKa
3.0286722
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8756717
LogD (pH = 7.4)
-2.846708
Log P
0.35797504
Molar Refractivity
61.6287
Polarizability
23.090252
Polar Surface Area
87.57
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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