Molecule

ID:131301

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₃
Molecular Mass
330.4611
Exact Mass
330.21949482
Charge
0
InChI
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKey
DBPWSSGDRRHUNT-CEGNMAFCSA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
Isomeric Smiles
C1[C@H]2[C@@H]3CC[C@@]([C@]3(CC[C@@H]2[C@]2(CCC(=O)C=C2C1)C)C)(C(=O)C)O
Calculated Properties
JChem
Acid pKa
12.699646
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4011793
LogD (pH = 7.4)
3.4011772
Log P
3.4011793
Molar Refractivity
94.1053
Polarizability
37.013763
Polar Surface Area
54.37
Rotatable Bonds
1
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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