Molecule

ID:4492

General Information
Structure
Molecular Formula
C₁₄H₁₆ClN₃O₄S₂
Molecular Mass
389.87754
Exact Mass
389.02707569
Charge
0
InChI
InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
InChIKey
JFVNFXCESCXMBC-UHFFFAOYSA-N
Canonic Smiles
OCCNS(=O)(=O)c1cc(ccc1Cl)c1s/c(=N\C(=O)C)/[nH]c1C
Isomeric Smiles
O=S(=O)(NCCO)c1c(Cl)ccc(c1)c1c(C)[nH]/c(=N/C(=O)C)/s1
Calculated Properties
JChem
Acid pKa
8.8089285
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.34641722
LogD (pH = 7.4)
0.33170158
Log P
0.34660763
Molar Refractivity
95.915
Polarizability
37.104446
Polar Surface Area
107.86
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.52
LOG S
-3.77
Solubility (Water)
6.56e-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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