Molecule

ID:43966

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O
Molecular Mass
161.16068
Exact Mass
161.05891186
Charge
0
InChI
InChI=1S/C8H7N3O/c9-7-3-1-6(2-4-7)8-11-10-5-12-8/h1-5H,9H2
InChIKey
WKERLKMCAVNWGD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1ocnn1
Isomeric Smiles
c1(nnco1)c1ccc(N)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.15020445
LogD (pH = 7.4)
0.15052573
Log P
0.15052983
Molar Refractivity
56.7856
Polarizability
16.852182
Polar Surface Area
64.94
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
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References
Bioactivity
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