Molecule

ID:131198

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₄O₄
Molecular Mass
266.25326
Exact Mass
266.10150495
Charge
0
InChI
InChI=1S/C11H14N4O4/c1-14-9-8(10(18)15(2)11(14)19)12-6(13-9)4-3-5-7(16)17/h3-5H2,1-2H3,(H,12,13)(H,16,17)
InChIKey
NGBYKZGOXFIONW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
Isomeric Smiles
Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5811782
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.2949324
LogD (pH = 7.4)
-3.9728072
Log P
-0.3768255
Molar Refractivity
64.8695
Polarizability
24.074549
Polar Surface Area
106.6
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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