Molecule

ID:91175

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-12-8-10-2-4-11(5-3-10)14-7-6-13-9-14/h2-7,9,12H,8H2,1H3
InChIKey
VZIBQMZVUZDSFA-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cc1)n1ccnc1
Isomeric Smiles
n1cn(c2ccc(cc2)CNC)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.3585117
LogD (pH = 7.4)
-1.5707157
Log P
0.7864
Molar Refractivity
67.2544
Polarizability
22.662048
Polar Surface Area
29.85
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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