Molecule

ID:116015

General Information
Structure
Molecular Formula
C₁₁H₈Cl₂N₂O₂S
Molecular Mass
303.16442
Exact Mass
301.96835387
Charge
0
InChI
InChI=1S/C11H8Cl2N2O2S/c12-6-1-7(13)9-8(2-6)18-11(14-9)15-3-5(4-15)10(16)17/h1-2,5H,3-4H2,(H,16,17)
InChIKey
QMZREJPHLFHCTB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CN(C1)c1sc2c(n1)c(Cl)cc(c2)Cl
Isomeric Smiles
c1(nc2c(s1)cc(cc2Cl)Cl)N1CC(C1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1740994
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.262811
LogD (pH = 7.4)
0.55631286
Log P
3.6096432
Molar Refractivity
69.5121
Polarizability
27.793097
Polar Surface Area
53.43
Rotatable Bonds
2
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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