Molecule

ID:101478

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃
Molecular Mass
199.25172
Exact Mass
199.11094743
Charge
0
InChI
InChI=1S/C12H13N3/c1-13-7-10-8-14-12(15-9-10)11-5-3-2-4-6-11/h2-6,8-9,13H,7H2,1H3
InChIKey
BEURLXDVKSQEIQ-UHFFFAOYSA-N
Canonic Smiles
CNCc1cnc(nc1)c1ccccc1
Isomeric Smiles
c1(ncc(cn1)CNC)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1681228
LogD (pH = 7.4)
0.40080398
Log P
1.9220874
Molar Refractivity
71.3814
Polarizability
24.067812
Polar Surface Area
37.81
Rotatable Bonds
3
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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