Molecule

ID:10533

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O
Molecular Mass
229.2777
Exact Mass
229.12151212
Charge
0
InChI
InChI=1S/C13H15N3O/c1-2-4-10(5-3-1)12-15-16-13(17-12)11-6-8-14-9-7-11/h1-5,11,14H,6-9H2
InChIKey
HGVYYGIMDHYGFJ-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)c1nnc(o1)c1ccccc1
Isomeric Smiles
o1c(nnc1C1CCNCC1)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.997542
LogD (pH = 7.4)
-1.116368
Log P
1.2060984
Molar Refractivity
76.9575
Polarizability
25.641548
Polar Surface Area
50.95
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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