Molecule

ID:4212

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀O₄
Molecular Mass
346.4605
Exact Mass
346.21440944
Charge
0
InChI
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
InChIKey
OMFXVFTZEKFJBZ-HJTSIMOOSA-N
Canonic Smiles
OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Isomeric Smiles
C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)[C@H](C[C@]1([C@H]3CC[C@@H]1C(=O)CO)C)O
Calculated Properties
JChem
Acid pKa
13.864721
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0225918
LogD (pH = 7.4)
2.0225914
Log P
2.0225916
Molar Refractivity
96.0
Polarizability
37.642807
Polar Surface Area
74.6
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.09
LOG S
-3.88
Solubility (Water)
4.60e-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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