Molecule

ID:105903

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄O₃
Molecular Mass
312.40276
Exact Mass
312.17254463
Charge
0
InChI
InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3
InChIKey
KDPQTPZDVJHMET-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2=O)C
Isomeric Smiles
CC(=O)Oc1cc2c(cc1)C1CCC3(C)C(CCC3=O)C1CC2
Calculated Properties
JChem
Acid pKa
19.957535
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2198553
LogD (pH = 7.4)
4.2198553
Log P
4.2198553
Molar Refractivity
88.2339
Polarizability
34.580814
Polar Surface Area
43.37
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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