Molecule

ID:82654

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrCl₂N₄OS
Molecular Mass
382.06378
Exact Mass
379.89009922
Charge
0
InChI
InChI=1S/C10H7BrCl2N4OS/c11-10-15-8(12)9(13)17(10)5-7(18)16-14-4-6-2-1-3-19-6/h1-4H,5H2,(H,16,18)
InChIKey
IHVTYLSOGSJUDD-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1c(Br)nc(c1Cl)Cl)N/N=C/c1cccs1
Isomeric Smiles
n1(c(nc(c1Cl)Cl)Br)CC(=O)N/N=C/c1cccs1
Calculated Properties
JChem
Acid pKa
11.631241
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0089576
LogD (pH = 7.4)
3.0089443
Log P
3.008967
Molar Refractivity
80.1021
Polarizability
30.036566
Polar Surface Area
59.28
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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