Molecule

ID:28183

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₇O₃
Molecular Mass
279.25532
Exact Mass
279.10798731
Charge
0
InChI
InChI=1S/C10H13N7O3/c11-8-9(14-20-13-8)17-6(5-16-3-1-2-4-16)7(10(18)19)12-15-17/h1-5H2,(H2,11,13)(H,18,19)
InChIKey
PJPZKZPMZWJYAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnn(c1CN1CCCC1)c1nonc1N
Isomeric Smiles
n1(c(c(nn1)C(=O)O)CN1CCCC1)c1c(non1)N
Calculated Properties
JChem
Acid pKa
2.5400486
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-2.78969
LogD (pH = 7.4)
-3.013519
Log P
-2.7876036
Molar Refractivity
71.3201
Polarizability
24.725449
Polar Surface Area
136.19
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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