Molecule

ID:72203

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O
Molecular Mass
229.07386
Exact Mass
227.98982492
Charge
0
InChI
InChI=1S/C8H9BrN2O/c1-11(2)8(12)6-3-4-7(9)10-5-6/h3-5H,1-2H3
InChIKey
UUMFIOSLMPIDKB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cn1)C(=O)N(C)C
Isomeric Smiles
C(=O)(c1cnc(cc1)Br)N(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0278393
LogD (pH = 7.4)
1.0278405
Log P
1.0278405
Molar Refractivity
51.2379
Polarizability
18.903324
Polar Surface Area
33.2
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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