Molecule

ID:113013

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄O
Molecular Mass
164.16462
Exact Mass
164.0698109
Charge
0
InChI
InChI=1S/C7H8N4O/c1-4-5(3-8)6(9)11-7(10-4)12-2/h1-2H3,(H2,9,10,11)
InChIKey
QTTWVMCKPIZALB-UHFFFAOYSA-N
Canonic Smiles
COc1nc(C)c(c(n1)N)C#N
Isomeric Smiles
n1c(c(c(nc1OC)C)C#N)N
Calculated Properties
JChem
Acid pKa
18.045286
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.32364333
LogD (pH = 7.4)
0.32384557
Log P
0.32384816
Molar Refractivity
44.4585
Polarizability
15.853025
Polar Surface Area
84.82
Rotatable Bonds
1
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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