Molecule

ID:621

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₅
Molecular Mass
362.4599
Exact Mass
362.20932406
Charge
0
InChI
InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
JYGXADMDTFJGBT-VWUMJDOOSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)CC3)C)[C@@H](O)C2)CC1)C)C(=O)CO
Calculated Properties
JChem
LogD (pH = 7.4)
1.28
LogD (pH = 5.5)
1.28
Log P
1.28
Rotatable Bonds
2
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
12.59
Polar Surface Area
94.83
Polarizability
39.55
Molar Refractivity
97.40
LOG S
-2.95
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...