Molecule

ID:114112

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-2-17-9-5-3-8(4-6-9)11-7-10(13)12(16)15-14-11/h3-7H,2H2,1H3,(H2,13,14)(H,15,16)
InChIKey
SSDVXLRIRGNSOM-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1cc(N)c(=O)[nH]n1
Isomeric Smiles
n1[nH]c(=O)c(cc1c1ccc(cc1)OCC)N
Calculated Properties
JChem
Acid pKa
10.113207
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.67496985
LogD (pH = 7.4)
0.67426956
Log P
0.675014
Molar Refractivity
65.5401
Polarizability
24.14985
Polar Surface Area
76.71
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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