Molecule

ID:5166

General Information
Structure
Molecular Formula
C₂₀H₂₂N₂O₃S
Molecular Mass
370.46528
Exact Mass
370.13511357
Charge
0
InChI
InChI=1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1
InChIKey
QSSWSEQPKCCATQ-VQTJNVASSA-N
Canonic Smiles
O[C@@H]([C@H](Cc1ccccc1)N)CNS(=O)(=O)c1ccc2c(c1)cccc2
Isomeric Smiles
N[C@@H](Cc1ccccc1)[C@H](O)CNS(=O)(=O)c1ccc2ccccc2c1
Calculated Properties
JChem
Acid pKa
10.105388
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.4707677
LogD (pH = 7.4)
0.8309124
Log P
2.1718092
Molar Refractivity
102.5129
Polarizability
42.14747
Polar Surface Area
92.42
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.66
LOG S
-4.51
Solubility (Water)
1.15e-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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