Molecule

ID:35679

General Information
Structure
Molecular Formula
C₁₈H₂₄O₄S
Molecular Mass
336.44576
Exact Mass
336.13953025
Charge
0
InChI
InChI=1S/C18H24O4S/c1-2-21-13-6-7-15-14(10-13)16(23-12-17(19)20)11-18(22-15)8-4-3-5-9-18/h6-7,10,16H,2-5,8-9,11-12H2,1H3,(H,19,20)
InChIKey
KDGKBABKPKPYHD-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)C(SCC(=O)O)CC1(O2)CCCCC1
Isomeric Smiles
c12c(OC3(CC1SCC(=O)O)CCCCC3)ccc(c2)OCC
Calculated Properties
JChem
Acid pKa
3.94301
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0555847
LogD (pH = 7.4)
0.4290125
Log P
3.6198525
Molar Refractivity
90.9803
Polarizability
35.904057
Polar Surface Area
55.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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