Molecule

ID:65636

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O
Molecular Mass
173.17138
Exact Mass
173.05891186
Charge
0
InChI
InChI=1S/C9H7N3O/c10-5-9-8(11)4-7(6-12-9)2-1-3-13/h4,6,13H,3,11H2
InChIKey
DBAQBWGHEGYWKE-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cnc(c(c1)N)C#N
Isomeric Smiles
c1(cnc(c(c1)N)C#N)C#CCO
Calculated Properties
JChem
Acid pKa
14.078702
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.12491455
LogD (pH = 7.4)
-0.12491195
Log P
-0.12491182
Molar Refractivity
46.3989
Polarizability
17.461658
Polar Surface Area
82.93
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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