Molecule

ID:2222

General Information
Structure
Molecular Formula
C₆H₇N₅O
Molecular Mass
165.15268
Exact Mass
165.06505987
Charge
0
InChI
InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)
InChIKey
UUWJNBOCAPUTBK-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(O)c2c(n1)n(C)cn2
Isomeric Smiles
Cn1cnc2c1nc(N)nc2O
Calculated Properties
JChem
Acid pKa
11.621288
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.06786382
LogD (pH = 7.4)
0.06785805
Log P
0.067884035
Molar Refractivity
43.4229
Polarizability
15.768304
Polar Surface Area
89.85
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.66
LOG S
-1.3
Solubility (Water)
8.33e+00 g/l
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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