Molecule

ID:101265

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃
Molecular Mass
199.25172
Exact Mass
199.11094743
Charge
0
InChI
InChI=1S/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3
InChIKey
AKANTTBTKVSRKO-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cc1)c1cncnc1
Isomeric Smiles
c1(c2ccc(cc2)CNC)cncnc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.928485
LogD (pH = 7.4)
-0.89580894
Log P
1.2553097
Molar Refractivity
61.1065
Polarizability
24.779272
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
No Data Available
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Molecule Details
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References
Bioactivity
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