Molecule

ID:105797

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₀N₂O₃S₂
Molecular Mass
410.5938
Exact Mass
410.16978483
Charge
0
InChI
InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)
InChIKey
UWCVGPLTGZWHGS-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)O.CCCN1CC(CSC)CC2C1Cc1c[nH]c3c1c2ccc3
Isomeric Smiles
CCCN1CC(CSC)CC2C1Cc1c[nH]c3c1c2ccc3.CS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
17.350344
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.84682393
LogD (pH = 7.4)
2.1517017
Log P
4.22529
Molar Refractivity
97.0167
Polarizability
38.847607
Polar Surface Area
19.03
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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