Molecule

ID:43246

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c16-9-7-13-12(17)10-2-4-11(5-3-10)15-8-1-6-14-15/h1-6,8,16H,7,9H2,(H,13,17)
InChIKey
KBOKPCXLUDUEQR-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1)n1cccn1
Isomeric Smiles
n1(nccc1)c1ccc(C(=O)NCCO)cc1
Calculated Properties
JChem
Acid pKa
15.15539
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.44322124
LogD (pH = 7.4)
0.44327793
Log P
0.44327867
Molar Refractivity
64.6871
Polarizability
24.541416
Polar Surface Area
67.15
Rotatable Bonds
4
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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