Molecule

ID:103191

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)
InChIKey
BXZVVICBKDXVGW-UHFFFAOYSA-N
Canonic Smiles
OCC1CCC(O1)n1cnc2c1nc[nH]c2=O
Isomeric Smiles
OCC1CCC(O1)n1cnc2c1nc[nH]c2=O
Calculated Properties
JChem
Acid pKa
8.934663
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.86939377
LogD (pH = 7.4)
-0.88030183
Log P
-0.8692472
Molar Refractivity
59.0272
Polarizability
21.754555
Polar Surface Area
88.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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