Molecule

ID:105282

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₆O₄
Molecular Mass
400.55094
Exact Mass
400.26135963
Charge
0
InChI
InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3
InChIKey
MWYYLZRWWNBROW-UHFFFAOYSA-N
Canonic Smiles
O=CC1=CCC2C(CC3C1C(=O)CC3(C)O)(C)CCC12OC(CC1C)C=C(C)C
Isomeric Smiles
CC1CC(OC21CCC1(C)CC3C(C(=O)CC3(C)O)C(=CCC21)C=O)C=C(C)C
Calculated Properties
JChem
Acid pKa
10.615091
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5352538
LogD (pH = 7.4)
3.5349946
Log P
3.5352569
Molar Refractivity
115.0438
Polarizability
44.83165
Polar Surface Area
63.6
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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