Molecule

ID:116038

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c1-6-10-8(12-11-6)7-3-2-4-9-5-7/h2-5H,1H3
InChIKey
POEMSJAQQSVHGC-UHFFFAOYSA-N
Canonic Smiles
Cc1noc(n1)c1cccnc1
Isomeric Smiles
n1c(onc1C)c1cnccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1188234
LogD (pH = 7.4)
1.1231565
Log P
1.1232121
Molar Refractivity
54.2432
Polarizability
16.590939
Polar Surface Area
51.81
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
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References
Bioactivity
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