Molecule

ID:117093

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-12-8-11-13-7-10(14-11)9-5-3-2-4-6-9/h2-7,12H,8H2,1H3,(H,13,14)
InChIKey
LMAVLCDHNFUPNX-UHFFFAOYSA-N
Canonic Smiles
CNCc1[nH]cc(n1)c1ccccc1
Isomeric Smiles
n1c(c[nH]c1CNC)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.954349
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.0358564
LogD (pH = 7.4)
0.69450897
Log P
1.5193667
Molar Refractivity
56.352
Polarizability
23.378834
Polar Surface Area
40.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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