Molecule

ID:28186

General Information
Structure
Molecular Formula
C₁₀H₁₃N₇O₄
Molecular Mass
295.25472
Exact Mass
295.10290193
Charge
0
InChI
InChI=1S/C10H13N7O4/c11-8-9(14-21-13-8)17-6(7(10(18)19)12-15-17)5-16-1-3-20-4-2-16/h1-5H2,(H2,11,13)(H,18,19)
InChIKey
DCJOKCMKVZQYQZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnn(c1CN1CCOCC1)c1nonc1N
Isomeric Smiles
n1(c(c(nn1)C(=O)O)CN1CCOCC1)c1c(non1)N
Calculated Properties
JChem
Acid pKa
2.5409396
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
-3.2328722
LogD (pH = 7.4)
-4.152671
Log P
-2.802713
Molar Refractivity
72.8536
Polarizability
25.49739
Polar Surface Area
145.42
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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