Molecule

ID:21620

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c1-5-3-6(2)11(10)8(12)7(5)4-9/h3H,10H2,1-2H3
InChIKey
IOUFHSGKGXNGDO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(n(c1=O)N)C
Isomeric Smiles
c1(c(=O)n(c(cc1C)C)N)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.02287061
LogD (pH = 7.4)
-0.022328109
Log P
-0.022321189
Molar Refractivity
47.6841
Polarizability
16.744776
Polar Surface Area
70.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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