Molecule

ID:91007

General Information
Structure
MolImage
Molecular Formula
C₇H₃N₃O
Molecular Mass
145.11822
Exact Mass
145.02761173
Charge
0
InChI
InChI=1S/C7H3N3O/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H
InChIKey
KTYXSXUKPAXKOW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)non2
Isomeric Smiles
o1nc2ccc(cc2n1)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1793647
LogD (pH = 7.4)
1.1793647
Log P
1.1793647
Molar Refractivity
37.8564
Polarizability
14.804651
Polar Surface Area
62.71
Rotatable Bonds
0
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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