Molecule

ID:32966

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrClN
Molecular Mass
232.50488
Exact Mass
230.94503891
Charge
0
InChI
InChI=1S/C8H7BrClN/c1-2-3-6-4-5-7(9)11-8(6)10/h2,4-5H,1,3H2
InChIKey
CUWURFDLPNVNQR-UHFFFAOYSA-N
Canonic Smiles
C=CCc1ccc(nc1Cl)Br
Isomeric Smiles
c1c(nc(c(c1)CC=C)Cl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6526406
LogD (pH = 7.4)
3.6526406
Log P
3.6526406
Molar Refractivity
52.5195
Polarizability
19.532394
Polar Surface Area
12.89
Rotatable Bonds
2
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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