Molecule

ID:34337

General Information
Structure
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-16-12-5-4-11(10-13(12)17-2)6-9-15-8-3-7-14/h4-5,10,15H,3,6,8-9H2,1-2H3
InChIKey
ADBWWKCONMODJQ-UHFFFAOYSA-N
Canonic Smiles
N#CCCNCCc1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(cc(cc1)CCNCCC#N)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.93109906
LogD (pH = 7.4)
0.7690762
Log P
1.2778583
Molar Refractivity
66.7507
Polarizability
25.861116
Polar Surface Area
54.28
Rotatable Bonds
7
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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