Molecule

ID:79224

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅BrCl₂N₄OS
Molecular Mass
438.1701
Exact Mass
435.95269948
Charge
0
InChI
InChI=1S/C14H15Cl2N4OS.BrH/c1-9-18-20(14(22-9)17-8-19(2)3)7-13(21)10-4-5-11(15)12(16)6-10;/h4-6,8H,7H2,1-3H3;1H/q+1;/p-1
InChIKey
RBQWFCZPZSZXPC-UHFFFAOYSA-M
Canonic Smiles
CN(/C=N/c1sc(n[n+]1CC(=O)c1ccc(c(c1)Cl)Cl)C)C.[Br-]
Isomeric Smiles
[n+]1(c(sc(n1)C)/N=C/N(C)C)CC(=O)c1ccc(c(c1)Cl)Cl.[Br-]
Calculated Properties
JChem
Acid pKa
13.438867
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.15201974
LogD (pH = 7.4)
0.15572636
Log P
0.15577424
Molar Refractivity
112.8891
Polarizability
33.888355
Polar Surface Area
49.44
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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