Molecule

ID:6069

General Information
Structure
Molecular Formula
C₂₀H₂₀INO₃S
Molecular Mass
481.34717
Exact Mass
481.02086251
Charge
0
InChI
InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)
InChIKey
YZLKVEDFWLGNQP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cc(c1)C)Oc1c(CSCc2ccco2)c(C)[nH]c(=O)c1I
Isomeric Smiles
c1(cc(cc(c1)C)C)Oc1c(c(=O)[nH]c(c1CSCc1occc1)C)I
Calculated Properties
JChem
Acid pKa
9.967174
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.762292
LogD (pH = 7.4)
4.761264
Log P
4.762305
Molar Refractivity
117.391
Polarizability
43.729244
Polar Surface Area
51.47
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.45
LOG S
-4.44
Solubility (Water)
1.74e-02 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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