Molecule

ID:130002

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀O₃
Molecular Mass
342.4718
Exact Mass
342.21949482
Charge
0
InChI
InChI=1S/C22H30O3/c1-13(23)20(25)22(3)11-9-19-18-6-4-14-12-15(24)5-7-16(14)17(18)8-10-21(19,22)2/h12-13,18-19,23H,4-11H2,1-3H3/t13-,18+,19-,21-,22+/m0/s1
InChIKey
JUNDJWOLDSCTFK-MTZCLOFQSA-N
Canonic Smiles
O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C)C(=O)[C@@H](O)C)C
Isomeric Smiles
C[C@@H](C(=O)[C@]1(CC[C@@H]2[C@@]1(CCC1=C3CCC(=O)C=C3CC[C@@H]21)C)C)O
Calculated Properties
JChem
Acid pKa
13.697683
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7068505
LogD (pH = 7.4)
3.7068503
Log P
3.7068505
Molar Refractivity
99.5107
Polarizability
38.614105
Polar Surface Area
54.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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