Molecule

ID:81091

General Information
Structure
Molecular Formula
C₁₁H₈BrCl₂N₃O
Molecular Mass
349.01072
Exact Mass
346.92277925
Charge
0
InChI
InChI=1S/C11H8BrCl2N3O/c1-5-10(12)6(2)17(16-5)11(18)7-3-8(13)15-9(14)4-7/h3-4H,1-2H3
InChIKey
LOCXNUJBNQABBB-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)cc(c1)C(=O)n1nc(c(c1C)Br)C
Isomeric Smiles
n1(nc(C)c(c1C)Br)C(=O)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.981868
LogD (pH = 7.4)
2.9818687
Log P
2.9818687
Molar Refractivity
76.6255
Polarizability
28.177938
Polar Surface Area
47.78
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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