Molecule

ID:32989

General Information
Structure
Molecular Formula
C₈H₈BrClN₂O₂
Molecular Mass
279.51832
Exact Mass
277.94576719
Charge
0
InChI
InChI=1S/C8H8BrClN2O2/c1-12(14-2)8(13)5-3-4-6(9)11-7(5)10/h3-4H,1-2H3
InChIKey
MKJHFRHUONIJKF-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)c1ccc(nc1Cl)Br)OC
Isomeric Smiles
c1c(nc(c(c1)C(=O)N(C)OC)Cl)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0031652
LogD (pH = 7.4)
2.0031652
Log P
2.0031652
Molar Refractivity
58.4542
Polarizability
21.744745
Polar Surface Area
42.43
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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