Molecule
ID:118963
General Information
Molecular Formula
C₂₁H₃₂O₃
Molecular Mass
332.47698
Exact Mass
332.23514488
Charge
0
InChI
InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1
InChIKey
WGYHVQYXJNPQAA-WPWXJNKXSA-N
Canonic Smiles
COC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O
Isomeric Smiles
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1C(=O)OC)C
Calculated Properties
JChem
Acid pKa
18.20429
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3976269
LogD (pH = 7.4)
3.3976269
Log P
3.3976269
Molar Refractivity
94.9747
Polarizability
37.633064
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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