Molecule

ID:67576

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O
Molecular Mass
239.06868
Exact Mass
237.97417485
Charge
0
InChI
InChI=1S/C9H7BrN2O/c1-12-8-4-6(10)2-3-7(8)11-5-9(12)13/h2-5H,1H3
InChIKey
NNVQENRTPCMCNA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)n(C)c(=O)cn2
Isomeric Smiles
n1(c(=O)cnc2ccc(cc12)Br)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8943819
LogD (pH = 7.4)
1.8943915
Log P
1.8943917
Molar Refractivity
55.2036
Polarizability
19.897055
Polar Surface Area
32.67
Rotatable Bonds
0
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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