Molecule

ID:119592

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O₃
Molecular Mass
236.22728
Exact Mass
236.09094026
Charge
0
InChI
InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
InChIKey
BXZVVICBKDXVGW-NKWVEPMBSA-N
Canonic Smiles
OC[C@@H]1CC[C@@H](O1)n1cnc2c1ncnc2O
Isomeric Smiles
n1(c2c(nc1)c(ncn2)O)[C@@H]1O[C@@H](CC1)CO
Calculated Properties
JChem
Acid pKa
11.677703
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.043686293
LogD (pH = 7.4)
0.043664996
Log P
0.04368759
Molar Refractivity
58.1715
Polarizability
22.693178
Polar Surface Area
93.29
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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