Molecule
ID:13573
General Information
Molecular Formula
C₇H₇ClN₂O₃S
Molecular Mass
234.66008
Exact Mass
233.98659077
Charge
0
InChI
InChI=1S/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)
InChIKey
OQSAFIZCBAZPMY-UHFFFAOYSA-N
Canonic Smiles
O=C1C(N)C2N1C(=C(CS2)Cl)C(=O)O
Isomeric Smiles
N12C(=C(CSC1C(C2=O)N)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9637938
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.1385946
LogD (pH = 7.4)
-3.4176698
Log P
-3.1372151
Molar Refractivity
52.4004
Polarizability
20.295874
Polar Surface Area
83.63
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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