Molecule

ID:15440

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂O₂
Molecular Mass
176.21178
Exact Mass
176.08372962
Charge
0
InChI
InChI=1S/C11H12O2/c12-7-10-2-1-3-11(6-10)13-8-9-4-5-9/h1-3,6-7,9H,4-5,8H2
InChIKey
ZBNWASQXYKQQPC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(c1)OCC1CC1
Isomeric Smiles
C1(CC1)COc1cc(C=O)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.308654
LogD (pH = 7.4)
2.308654
Log P
2.308654
Molar Refractivity
51.0472
Polarizability
19.532934
Polar Surface Area
26.3
Rotatable Bonds
4
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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