Molecule

ID:38093

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-3-6-15(2)8-4-5-9-10(7-8)12(17)14-13-11(9)16/h4-5,7H,3,6H2,1-2H3,(H,13,16)(H,14,17)
InChIKey
JFTGAHLQNCVTAK-UHFFFAOYSA-N
Canonic Smiles
CCCN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)C
Isomeric Smiles
c1(ccc2c(c1)c(=O)[nH][nH]c2=O)N(C)CCC
Calculated Properties
JChem
Acid pKa
13.708776
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1016166
LogD (pH = 7.4)
1.1027253
Log P
1.1027396
Molar Refractivity
66.316
Polarizability
23.797924
Polar Surface Area
61.44
Rotatable Bonds
3
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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