Molecule

ID:75872

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-15(2)13(17)12-8-14-10-16(12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
InChIKey
GXZORRZVOFHVJZ-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1cncn1Cc1ccccc1)C
Isomeric Smiles
n1cn(Cc2ccccc2)c(c1)C(=O)N(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.922263
LogD (pH = 7.4)
1.0193939
Log P
1.0209185
Molar Refractivity
67.2714
Polarizability
25.01724
Polar Surface Area
38.13
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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