Molecule

ID:83045

General Information
Structure
Molecular Formula
C₁₉H₁₅Cl₂N₃O₂S
Molecular Mass
420.3123
Exact Mass
419.0262031
Charge
0
InChI
InChI=1S/C19H15Cl2N3O2S/c1-26-16-8-6-15(7-9-16)24-18(25)12-27-19(24)23-22-11-10-17(21)13-2-4-14(20)5-3-13/h2-11H,12H2,1H3
InChIKey
CPQBHZMKLOKYLX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N1/C(=N/N=C/C=C(/c2ccc(cc2)Cl)\Cl)/SCC1=O
Isomeric Smiles
N1(c2ccc(cc2)OC)/C(=N/N=C/C=C(/c2ccc(cc2)Cl)\Cl)/SCC1=O
Calculated Properties
JChem
Acid pKa
10.775851
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.2505364
LogD (pH = 7.4)
4.250356
Log P
4.250539
Molar Refractivity
110.8468
Polarizability
42.059135
Polar Surface Area
54.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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