Molecule

ID:32999

General Information
Structure
MolImage
Molecular Formula
C₆H₄BrClN₂O
Molecular Mass
235.46576
Exact Mass
233.91955244
Charge
0
InChI
InChI=1S/C6H4BrClN2O/c7-5-2-1-4(3-9-11)6(8)10-5/h1-3,11H/b9-3+
InChIKey
SQQIXMTXOUWODS-YCRREMRBSA-N
Canonic Smiles
O/N=C/c1ccc(nc1Cl)Br
Isomeric Smiles
c1c(nc(c(c1)/C=N/O)Cl)Br
Calculated Properties
JChem
Acid pKa
7.630656
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2728605
LogD (pH = 7.4)
2.076285
Log P
2.276052
Molar Refractivity
48.6379
Polarizability
17.733252
Polar Surface Area
45.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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