Molecule

ID:72230

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₄O₂S
Molecular Mass
246.67408
Exact Mass
245.99782416
Charge
0
InChI
InChI=1S/C7H7ClN4O2S/c1-4-3-5(2)12-6(9-4)10-7(11-12)15(8,13)14/h3H,1-2H3
InChIKey
RRSWSFWNULDHMF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)n2c(n1)nc(n2)S(=O)(=O)Cl
Isomeric Smiles
c1(nc2n(n1)c(cc(n2)C)C)S(=O)(=O)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.1685731
LogD (pH = 7.4)
1.1685731
Log P
1.1685731
Molar Refractivity
67.4863
Polarizability
21.322224
Polar Surface Area
77.22
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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