Molecule

ID:44986

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c1-11-5-10-7-2-6(4-12)3-9-8(7)11/h2-5H,1H3
InChIKey
LHPXLICKZJFQEY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cnc2c(c1)ncn2C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.3450138
LogD (pH = 7.4)
0.34546626
Log P
0.34547204
Molar Refractivity
44.2449
Polarizability
16.753866
Polar Surface Area
47.78
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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