Molecule

ID:1232

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O
Molecular Mass
231.29358
Exact Mass
231.13716218
Charge
0
InChI
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKey
RMMXTBMQSGEXHJ-UHFFFAOYSA-N
Canonic Smiles
CN(c1c(C)n(n(c1=O)c1ccccc1)C)C
Isomeric Smiles
O=c1n(n(c(c1N(C)C)C)C)c1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.15
LogD (pH = 5.5)
1.14
Log P
1.15
Rotatable Bonds
2
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.66
Polar Surface Area
26.79
Polarizability
25.86
Molar Refractivity
70.11
LOG S
-1.37
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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