Molecule

ID:75610

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O
Molecular Mass
215.04728
Exact Mass
213.97417485
Charge
0
InChI
InChI=1S/C7H7BrN2O/c1-9-7(11)6-3-2-5(8)4-10-6/h2-4H,1H3,(H,9,11)
InChIKey
OHYCXPXWHPWYFX-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(cn1)Br
Isomeric Smiles
n1c(ccc(c1)Br)C(=O)NC
Calculated Properties
JChem
Acid pKa
14.307271
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.98449236
LogD (pH = 7.4)
0.98449266
Log P
0.9844927
Molar Refractivity
45.127
Polarizability
17.059477
Polar Surface Area
41.99
Rotatable Bonds
1
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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