Molecule

ID:15451

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-13-11-6-9-4-2-3-8(9)5-10(11)7-12/h5-7H,2-4H2,1H3
InChIKey
DWWCZKVBNWJJHC-UHFFFAOYSA-N
Canonic Smiles
COc1cc2CCCc2cc1C=O
Isomeric Smiles
c1(c(cc2c(c1)CCC2)OC)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5357625
LogD (pH = 7.4)
2.5357625
Log P
2.5357625
Molar Refractivity
51.9864
Polarizability
19.377996
Polar Surface Area
26.3
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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