Molecule

ID:31821

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₄
Molecular Mass
263.24932
Exact Mass
263.09060591
Charge
0
InChI
InChI=1S/C12H13N3O4/c1-5(2)7-4-6(11(17)18)8-9(13-7)15(3)12(19)14-10(8)16/h4-5H,1-3H3,(H,17,18)(H,14,16,19)
InChIKey
FHATXMQUHJEZFQ-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(C(=O)O)c2c(n1)n(C)c(=O)[nH]c2=O)C
Isomeric Smiles
c12n(c(=O)[nH]c(=O)c1c(cc(n2)C(C)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.144703
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.35098234
LogD (pH = 7.4)
-2.0562363
Log P
1.0202739
Molar Refractivity
66.0977
Polarizability
24.354603
Polar Surface Area
99.6
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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