Molecule

ID:71162

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₁ClN₂O₂S₂
Molecular Mass
398.88584
Exact Mass
397.99504728
Charge
0
InChI
InChI=1S/C19H11ClN2O2S2/c20-11-6-7-15-13(8-11)14(10-21-15)16(23)9-17-18(24)22(19(25)26-17)12-4-2-1-3-5-12/h1-10,21H/b17-9+
InChIKey
BEFYRWCVTVHILD-RQZCQDPDSA-N
Canonic Smiles
Clc1ccc2c(c1)c(c[nH]2)C(=O)/C=C\1/SC(=S)N(C1=O)c1ccccc1
Isomeric Smiles
S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cc(cc2)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.077105
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.901508
LogD (pH = 7.4)
4.9014997
Log P
4.9015083
Molar Refractivity
110.1417
Polarizability
43.038292
Polar Surface Area
53.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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