Molecule

ID:50663

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c1-13(2,3)12(17)16-9-4-5-15-10-6-8(7-14)18-11(9)10/h4-6H,1-3H3,(H,15,16,17)
InChIKey
IHPVDBFKYPBQHI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc2c(o1)c(ccn2)NC(=O)C(C)(C)C
Isomeric Smiles
c1cc(c2c(n1)cc(o2)C#N)NC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
11.541615
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1136563
LogD (pH = 7.4)
2.1138585
Log P
2.1138911
Molar Refractivity
66.5347
Polarizability
26.06281
Polar Surface Area
78.92
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
No Data Available
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Molecule Details
References
Bioactivity
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