Molecule

ID:121101

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrClFN₃O
Molecular Mass
308.5347232
Exact Mass
306.95232979
Charge
0
InChI
InChI=1S/C9H7BrFN3O.ClH/c10-5-1-2-6(7(11)3-5)9-13-8(4-12)15-14-9;/h1-3H,4,12H2;1H
InChIKey
WJDKCGGGCLTLIV-UHFFFAOYSA-N
Canonic Smiles
NCc1onc(n1)c1ccc(cc1F)Br.Cl
Isomeric Smiles
c1(nc(on1)CN)c1c(cc(cc1)Br)F.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7585013
LogD (pH = 7.4)
2.1872945
Log P
2.3662026
Molar Refractivity
67.7248
Polarizability
21.740623
Polar Surface Area
64.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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