Molecule

ID:130730

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₃
Molecular Mass
330.4611
Exact Mass
330.21949482
Charge
0
InChI
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-17,19H,4-11H2,1-3H3/t13-,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey
AHRWWYGWQKBKBF-MUGXHADPSA-N
Canonic Smiles
O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Isomeric Smiles
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]1[C@H]2CC[C@@H]2[C@@]1(CCC(=O)C2)C)C
Calculated Properties
JChem
Acid pKa
19.295937
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2711883
LogD (pH = 7.4)
3.2711883
Log P
3.2711883
Molar Refractivity
92.5459
Polarizability
36.70966
Polar Surface Area
51.21
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation