Molecule

ID:14810

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃
Molecular Mass
199.25172
Exact Mass
199.11094743
Charge
0
InChI
InChI=1S/C12H13N3/c1-3-11(7-13-5-1)9-15-10-12-4-2-6-14-8-12/h1-8,15H,9-10H2
InChIKey
FEBQXMFOLRVSGC-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)CNCc1cccnc1
Isomeric Smiles
n1cc(CNCc2cnccc2)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8280226
LogD (pH = 7.4)
-0.10399368
Log P
0.82072294
Molar Refractivity
59.6048
Polarizability
23.348358
Polar Surface Area
37.81
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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