Molecule

ID:23795

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂
Molecular Mass
247.29298
Exact Mass
247.1320768
Charge
0
InChI
InChI=1S/C13H17N3O2/c1-13(2,3)18-12(17)16-8-9-6-10-4-5-14-11(10)15-7-9/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)
InChIKey
XIDJEMPYAHCGHE-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NCc1cnc2c(c1)cc[nH]2
Isomeric Smiles
c1(cnc2c(c1)cc[nH]2)CNC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
14.58394
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8199701
LogD (pH = 7.4)
1.8394086
Log P
1.8396633
Molar Refractivity
68.2866
Polarizability
26.920223
Polar Surface Area
67.01
Rotatable Bonds
4
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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