Molecule

ID:78274

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,9H2,(H,10,11)
InChIKey
PAGROCHVTXMVTP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1Br)N
Isomeric Smiles
O=C(c1c(c(ccc1)N)Br)O
Calculated Properties
JChem
Acid pKa
3.969106
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.006785555
LogD (pH = 7.4)
-1.6195763
Log P
1.4452281
Molar Refractivity
45.6374
Polarizability
16.783285
Polar Surface Area
63.32
Rotatable Bonds
1
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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