Molecule

ID:2593

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂O₂S
Molecular Mass
302.43108
Exact Mass
302.13405094
Charge
0
InChI
InChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3
InChIKey
NEMLLZAROZVCCE-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(ccc1O)Sc1ccc(c(c1)C(C)C)O)C
Isomeric Smiles
CC(C)c1cc(Sc2ccc(O)c(c2)C(C)C)ccc1O
Calculated Properties
JChem
Acid pKa
9.4572935
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.044835
LogD (pH = 7.4)
6.041107
Log P
6.044883
Molar Refractivity
91.0855
Polarizability
35.07139
Polar Surface Area
40.46
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.43
LOG S
-4.72
Solubility (Water)
5.73e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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