Molecule

ID:5804

General Information
Structure
Molecular Formula
C₁₇H₁₂ClNO₄S₂
Molecular Mass
393.86448
Exact Mass
392.98962755
Charge
0
InChI
InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-
InChIKey
YZLFZFALAZYTCI-ZROIWOOFSA-N
Canonic Smiles
OC(=O)CCN1C(=S)S/C(=C\c2ccc(o2)c2ccc(cc2)Cl)/C1=O
Isomeric Smiles
c1cc(Cl)ccc1c1oc(cc1)/C=C\1/C(=O)N(C(=S)S1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.403834
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7819717
LogD (pH = 7.4)
1.0249746
Log P
3.9100184
Molar Refractivity
102.102
Polarizability
40.277992
Polar Surface Area
70.75
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.78
LOG S
-4.49
Solubility (Water)
1.26e-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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