Molecule

ID:84671

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrClN₂OS
Molecular Mass
345.6426
Exact Mass
343.93857363
Charge
0
InChI
InChI=1S/C12H10BrClN2OS/c1-8(17)16(11-4-2-9(13)3-5-11)12-15-10(6-14)7-18-12/h2-5,7H,6H2,1H3
InChIKey
DFUXCNQLRYKMGO-UHFFFAOYSA-N
Canonic Smiles
ClCc1csc(n1)N(c1ccc(cc1)Br)C(=O)C
Isomeric Smiles
N(c1nc(cs1)CCl)(c1ccc(cc1)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
19.326855
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.51349
LogD (pH = 7.4)
3.5134902
Log P
3.5134902
Molar Refractivity
75.4637
Polarizability
29.182821
Polar Surface Area
33.2
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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