Molecule
ID:119634
General Information
Molecular Formula
C₂₁H₃₂O₄
Molecular Mass
348.47638
Exact Mass
348.2300595
Charge
0
InChI
InChI=1S/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14+,15-,16?,18-,19-,20-,21-/m0/s1
InChIKey
AYEXSTRNLGYBSQ-NMCSKOPBSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@H]2C(=O)C[C@]2(C1CC[C@]2(O)C(=O)C)C)C
Isomeric Smiles
[C@]12([C@](CCC1[C@H]1[C@H]([C@@]3([C@@H](CC1)C[C@@H](CC3)O)C)C(=O)C2)(C(=O)C)O)C
Calculated Properties
JChem
Acid pKa
12.683785
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3162622
LogD (pH = 7.4)
2.31626
Log P
2.3162622
Molar Refractivity
94.974
Polarizability
37.886864
Polar Surface Area
74.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...