Molecule

ID:44997

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c1-11-5-10-7-2-6(4-12)3-9-8(7)11/h2-3,5,12H,4H2,1H3
InChIKey
STMKCIRFGMBDGB-UHFFFAOYSA-N
Canonic Smiles
OCc1cnc2c(c1)ncn2C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)CO
Calculated Properties
JChem
Acid pKa
14.683725
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13490345
LogD (pH = 7.4)
-0.13438669
Log P
-0.13438007
Molar Refractivity
44.4768
Polarizability
17.308071
Polar Surface Area
50.94
Rotatable Bonds
1
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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