Molecule

ID:1353

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈O₄
Molecular Mass
344.44462
Exact Mass
344.19875938
Charge
0
InChI
InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1
InChIKey
AMVODTGMYSRMNP-GNIMZFFESA-N
Canonic Smiles
O=CC1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C
Isomeric Smiles
O[C@@]1([C@@]2([C@H]([C@H]3[C@H]([C@H](O)C2)[C@@]2(C(=CC(=O)C(=C2)C=O)CC3)C)CC1)C)C
Calculated Properties
JChem
Acid pKa
14.39258
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7636855
LogD (pH = 7.4)
1.7636855
Log P
1.7636855
Molar Refractivity
96.9027
Polarizability
37.39907
Polar Surface Area
74.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.59
LOG S
-3.76
Solubility (Water)
6.05e-02 g/l
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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