Molecule

ID:5981

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂
Molecular Mass
238.32752
Exact Mass
238.14699859
Charge
0
InChI
InChI=1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3
InChIKey
LBPNOEAFWYTTEB-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc2c(c1)c1ccccc1n2CC
Isomeric Smiles
c1cc(cc2c3ccccc3n(c12)CC)CNC
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.032606363
LogD (pH = 7.4)
0.9704883
Log P
3.2297184
Molar Refractivity
76.3655
Polarizability
32.102623
Polar Surface Area
16.96
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.72
LOG S
-3.99
Solubility (Water)
2.46e-02 g/l
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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