Molecule

ID:51836

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrClNO₂
Molecular Mass
250.4771
Exact Mass
248.91921809
Charge
0
InChI
InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-6(9)10-3-5(4)8/h2-3H,1H3
InChIKey
ZGVAWYBJGMOKBV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Cl)ncc1Br
Isomeric Smiles
c1(C(=O)OC)c(cnc(c1)Cl)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3520248
LogD (pH = 7.4)
2.3520248
Log P
2.3520248
Molar Refractivity
49.4153
Polarizability
18.888498
Polar Surface Area
39.19
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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