Molecule

ID:1252

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂
Molecular Mass
174.24226
Exact Mass
174.11569846
Charge
0
InChI
InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3
InChIKey
QSQQQURBVYWZKJ-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1c[nH]c2c1cccc2)N
Isomeric Smiles
[nH]1c2c(c(CC(N)C)c1)cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
-0.64
LogD (pH = 5.5)
-1.12
Log P
1.90
Rotatable Bonds
2
H Donor
2
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
10.11
Polar Surface Area
41.81
Polarizability
20.10
Molar Refractivity
54.79
LOG S
-2.27
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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