Molecule

ID:32998

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrClNO₂
Molecular Mass
276.51438
Exact Mass
274.93486815
Charge
0
InChI
InChI=1S/C9H7BrClNO2/c1-14-8(13)5-3-6-2-4-7(10)12-9(6)11/h2-5H,1H3/b5-3+
InChIKey
HABAMKVCMCFJDP-HWKANZROSA-N
Canonic Smiles
COC(=O)/C=C/c1ccc(nc1Cl)Br
Isomeric Smiles
c1c(nc(c(c1)/C=C/C(=O)OC)Cl)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0961378
LogD (pH = 7.4)
3.0961378
Log P
3.0961378
Molar Refractivity
60.0032
Polarizability
22.356733
Polar Surface Area
39.19
Rotatable Bonds
3
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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