Molecule

ID:64917

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClN₂O₂S
Molecular Mass
214.62892
Exact Mass
213.96037603
Charge
0
InChI
InChI=1S/C7H3ClN2O2S/c8-6-5-3(9-2-10-6)1-4(13-5)7(11)12/h1-2H,(H,11,12)
InChIKey
APAYWGOJUNTPCI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c(s1)c(Cl)ncn2
Isomeric Smiles
c1nc(c2sc(cc2n1)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.277932
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.27796036
LogD (pH = 7.4)
-1.5048354
Log P
1.9258548
Molar Refractivity
48.5968
Polarizability
19.145039
Polar Surface Area
63.08
Rotatable Bonds
1
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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