Molecule
ID:83038
General Information
Molecular Formula
C₁₃H₈Cl₂N₂O₂S
Molecular Mass
327.18582
Exact Mass
325.96835387
Charge
0
InChI
InChI=1S/C13H8Cl2N2O2S/c14-8-3-1-7(2-4-8)10(15)6-5-9-11(18)16-13(20)17-12(9)19/h1-6H,(H2,16,17,18,19,20)
InChIKey
RNGOPYPJSXTVSL-UHFFFAOYSA-N
Canonic Smiles
Cl/C(=C\C=C1C(=O)NC(=S)NC1=O)/c1ccc(cc1)Cl
Isomeric Smiles
N1C(=O)C(=C/C=C(/c2ccc(cc2)Cl)\Cl)C(=O)NC1=S
Calculated Properties
JChem
Acid pKa
7.4405737
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9537013
LogD (pH = 7.4)
2.6817539
Log P
2.9585965
Molar Refractivity
83.9517
Polarizability
31.673565
Polar Surface Area
58.2
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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