Molecule

ID:55456

General Information
Structure
MolImage
Molecular Formula
C₇H₆Cl₂N₂O₂S
Molecular Mass
253.10574
Exact Mass
251.9527038
Charge
0
InChI
InChI=1S/C7H5ClN2O2S.ClH/c8-5-3-10-2-4(1-6(11)12)9-7(10)13-5;/h2-3H,1H2,(H,11,12);1H
InChIKey
QVGCQLLNCOJGBR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cn2c(n1)sc(c2)Cl.Cl
Isomeric Smiles
c1(sc2n(c1)cc(n2)CC(=O)O)Cl.Cl
Calculated Properties
JChem
Acid pKa
2.9607847
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6168164
LogD (pH = 7.4)
-2.1179144
Log P
0.2547599
Molar Refractivity
58.4127
Polarizability
18.329605
Polar Surface Area
54.6
Rotatable Bonds
2
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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