Molecule

ID:87917

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₅O
Molecular Mass
165.15268
Exact Mass
165.06505987
Charge
0
InChI
InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
InChIKey
BXJHWYVXLGLDMZ-UHFFFAOYSA-N
Canonic Smiles
COc1nc(N)nc2c1nc[nH]2
Isomeric Smiles
n1c(c2c(nc1N)[nH]cn2)OC
Calculated Properties
JChem
LogD (pH = 7.4)
-0.06
LogD (pH = 5.5)
-0.25
Log P
-0.05
Rotatable Bonds
1
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
5.28
Polar Surface Area
89.71
Polarizability
15.42
Molar Refractivity
44.63
LOG S
-2.28
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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