Molecule

ID:18168

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₃
Molecular Mass
248.23798
Exact Mass
248.09094026
Charge
0
InChI
InChI=1S/C11H12N4O3/c16-9(17)5-8-13-11-12-7-4-2-1-3-6(7)10(18)15(11)14-8/h1-5H2,(H,16,17)(H,12,13,14)
InChIKey
CSRJCSXOPMYRSO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nn2c(n1)[nH]c1c(c2=O)CCCC1
Isomeric Smiles
n12c(nc(n2)CC(=O)O)[nH]c2c(c1=O)CCCC2
Calculated Properties
JChem
Acid pKa
3.4804592
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.2546314
LogD (pH = 7.4)
-1.6667705
Log P
1.757549
Molar Refractivity
64.6885
Polarizability
22.979292
Polar Surface Area
97.11
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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