Molecule

ID:2648

General Information
Structure
Molecular Formula
C₁₆H₁₆
Molecular Mass
208.29824
Exact Mass
208.12520051
Charge
0
InChI
InChI=1S/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+
InChIKey
NJJOGKAVAWZLAU-NTUHNPAUSA-N
Canonic Smiles
c1ccc(cc1)CC/C=C/c1ccccc1
Isomeric Smiles
c1ccc(CC/C=C/c2ccccc2)cc1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
5.119524
LogD (pH = 7.4)
5.119524
Log P
5.119524
Molar Refractivity
70.7148
Polarizability
27.205462
Polar Surface Area
0.0
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.49
LOG S
-5.83
Solubility (Water)
3.09e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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