Molecule

ID:60794

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇ClN₂O₂S
Molecular Mass
278.71418
Exact Mass
277.99167615
Charge
0
InChI
InChI=1S/C12H7ClN2O2S/c13-7-1-3-8(4-2-7)15-11(16)10-9(5-6-18-10)14-12(15)17/h1-6H,(H,14,17)
InChIKey
PIIMLRYZWXHKJM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)scc2
Isomeric Smiles
n1(c(=O)c2c([nH]c1=O)ccs2)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
10.04224
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1454964
LogD (pH = 7.4)
3.1445687
Log P
3.145508
Molar Refractivity
70.1451
Polarizability
25.876831
Polar Surface Area
49.41
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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