Molecule

ID:45103

General Information
Structure
Molecular Formula
C₈H₇BrClNO
Molecular Mass
248.50428
Exact Mass
246.93995353
Charge
0
InChI
InChI=1S/C8H7BrClNO/c1-4-6(5(2)12)3-7(9)8(10)11-4/h3H,1-2H3
InChIKey
ZNUVOUZCQNRYGN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(Br)c(nc1C)Cl
Isomeric Smiles
n1c(c(cc(c1C)C(=O)C)Br)Cl
Calculated Properties
JChem
Acid pKa
15.629455
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0375652
LogD (pH = 7.4)
2.0375655
Log P
2.0375655
Molar Refractivity
52.3843
Polarizability
19.848038
Polar Surface Area
29.96
Rotatable Bonds
1
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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