Molecule

ID:107895

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀O₄
Molecular Mass
394.5033
Exact Mass
394.21440944
Charge
0
InChI
InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17?,20-10+,21-11+,22-14+,23-15?
InChIKey
RAFGELQLHMBRHD-VFYVRILKSA-N
Canonic Smiles
COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)O)\C)\C)/C)/C
Isomeric Smiles
COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)O)/C)/C
Calculated Properties
JChem
Acid pKa
5.0061812
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.915241
LogD (pH = 7.4)
3.1645844
Log P
5.5294833
Molar Refractivity
129.0529
Polarizability
45.89924
Polar Surface Area
63.6
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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