Molecule

ID:101377

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃
Molecular Mass
201.2676
Exact Mass
201.1265975
Charge
0
InChI
InChI=1S/C12H15N3/c1-13-9-11-4-2-5-12(8-11)10-15-7-3-6-14-15/h2-8,13H,9-10H2,1H3
InChIKey
RXKBCAGRFVIQTK-UHFFFAOYSA-N
Canonic Smiles
CNCc1cccc(c1)Cn1cccn1
Isomeric Smiles
n1(nccc1)Cc1cc(CNC)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.508827
LogD (pH = 7.4)
-0.5363064
Log P
1.6839278
Molar Refractivity
72.822
Polarizability
23.714005
Polar Surface Area
29.85
Rotatable Bonds
4
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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