Molecule

ID:18401

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O₃S
Molecular Mass
232.6442
Exact Mass
231.97094071
Charge
0
InChI
InChI=1S/C7H5ClN2O3S/c8-14(12,13)4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
InChIKey
OFWLWHNQAUHHGZ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2c([nH]1)cc(cc2)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc2[nH]c(=O)[nH]c2cc1)Cl
Calculated Properties
JChem
Acid pKa
12.3731165
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0917124
LogD (pH = 7.4)
1.091708
Log P
1.0917124
Molar Refractivity
54.189
Polarizability
19.985508
Polar Surface Area
75.27
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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