Molecule

ID:40237

General Information
Structure
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+
InChIKey
WRRZKDVBPZBNJN-ONEGZZNKSA-N
Canonic Smiles
COc1ccc(cc1)/C=C/C(=O)C
Isomeric Smiles
C(=C\c1ccc(cc1)OC)/C(=O)C
Calculated Properties
JChem
Acid pKa
19.680782
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3080406
LogD (pH = 7.4)
2.3080406
Log P
2.3080406
Molar Refractivity
53.0742
Polarizability
20.117294
Polar Surface Area
26.3
Rotatable Bonds
3
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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