Molecule

ID:83046

General Information
Structure
Molecular Formula
C₁₆H₁₂Cl₃N₃S
Molecular Mass
384.71058
Exact Mass
382.98175144
Charge
0
InChI
InChI=1S/C16H12Cl3N3S/c17-12-7-5-11(6-8-12)13(18)9-10-20-22-16(23)21-15-4-2-1-3-14(15)19/h1-10H,(H2,21,22,23)
InChIKey
YFADJEZZJSEKLP-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccccc1Cl)N/N=C/C=C(/c1ccc(cc1)Cl)\Cl
Isomeric Smiles
N(c1c(cccc1)Cl)C(=S)N/N=C/C=C(/c1ccc(cc1)Cl)\Cl
Calculated Properties
JChem
Acid pKa
9.217822
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
5.560302
LogD (pH = 7.4)
5.5541778
Log P
5.5604033
Molar Refractivity
104.506
Polarizability
39.12582
Polar Surface Area
36.42
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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