Molecule

ID:82528

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀Cl₃N₅OS
Molecular Mass
378.6647
Exact Mass
376.96716401
Charge
0
InChI
InChI=1S/C12H10Cl3N5OS/c13-7-3-1-2-4-8(7)17-12(22)19-18-9(21)5-20-6-16-10(14)11(20)15/h1-4,6H,5H2,(H,18,21)(H2,17,19,22)
InChIKey
YYGANAFOOCBHIU-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccccc1Cl)NNC(=O)Cn1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)CC(=O)NNC(=S)Nc1c(cccc1)Cl
Calculated Properties
JChem
Acid pKa
7.609404
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
2.7004216
LogD (pH = 7.4)
2.5041137
Log P
2.7049336
Molar Refractivity
93.2817
Polarizability
35.062958
Polar Surface Area
70.98
Rotatable Bonds
4
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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