Molecule

ID:24185

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-8-2-3-10-9(6-8)12(15-7-14-10)13-5-4-11(16)17/h2-3,6-7H,4-5H2,1H3,(H,16,17)(H,13,14,15)
InChIKey
NNCKPXTUKVSBID-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNc1ncnc2c1cc(C)cc2
Isomeric Smiles
c12c(ncnc1ccc(c2)C)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0765758
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.2833625
LogD (pH = 7.4)
-1.3044966
Log P
0.5476763
Molar Refractivity
65.133
Polarizability
24.979755
Polar Surface Area
75.11
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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