Molecule

ID:37532

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-9-5-4-6-12(7-9)16-11(3)13(8-14-17)10(2)15-16/h4-8,17H,1-3H3/b14-8+
InChIKey
DSJIQKWVQJXTOF-RIYZIHGNSA-N
Canonic Smiles
O/N=C/c1c(C)nn(c1C)c1cccc(c1)C
Isomeric Smiles
c1(c(c(nn1c1cccc(c1)C)C)/C=N/O)C
Calculated Properties
JChem
Acid pKa
9.893417
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6246355
LogD (pH = 7.4)
2.6240015
Log P
2.6253994
Molar Refractivity
69.6078
Polarizability
25.948067
Polar Surface Area
50.41
Rotatable Bonds
2
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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