Molecule

ID:64883

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrClN₂O₂S
Molecular Mass
311.58332
Exact Mass
309.91783819
Charge
0
InChI
InChI=1S/C8H7BrN2O2S.ClH/c9-6-4-11-3-5(1-2-7(12)13)10-8(11)14-6;/h3-4H,1-2H2,(H,12,13);1H
InChIKey
KMDHBXXAOXPFIC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cn2c(n1)sc(c2)Br.Cl
Isomeric Smiles
s1c(cn2c1nc(c2)CCC(=O)O)Br.Cl
Calculated Properties
JChem
Acid pKa
2.8622568
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.61581457
LogD (pH = 7.4)
-1.992114
Log P
0.29573667
Molar Refractivity
65.7799
Polarizability
21.180773
Polar Surface Area
54.6
Rotatable Bonds
3
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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