Molecule

ID:90492

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₆O₅
Molecular Mass
486.68324
Exact Mass
486.33452457
Charge
0
InChI
InChI=1S/2C15H22O2.H2O/c2*1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6;/h2*7-9,17H,1-6H3;1H2
InChIKey
IFSUWDPXRKXDGW-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.O
Isomeric Smiles
O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C.O
Calculated Properties
JChem
Acid pKa
8.5905285
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.4719453
LogD (pH = 7.4)
4.4453287
Log P
4.4722953
Molar Refractivity
71.9547
Polarizability
27.407011
Polar Surface Area
37.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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