Molecule

ID:55981

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀O₃
Molecular Mass
272.3389
Exact Mass
272.1412445
Charge
0
InChI
InChI=1S/C17H20O3/c18-14-3-1-13(2-4-14)16-6-11-5-12(7-16)9-17(8-11,10-16)15(19)20/h1-4,11-12,18H,5-10H2,(H,19,20)
InChIKey
VOIFCTZBZXPLPQ-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(=O)O
Isomeric Smiles
C12(CC3(c4ccc(cc4)O)CC(C1)CC(C2)C3)C(=O)O
Calculated Properties
JChem
Acid pKa
4.316021
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3004584
LogD (pH = 7.4)
0.55536485
Log P
3.510062
Molar Refractivity
74.9393
Polarizability
29.512943
Polar Surface Area
57.53
Rotatable Bonds
2
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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