Molecule

ID:13758

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3
InChIKey
SBNQZJXLQLUESH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1ccnc(c1)Br
Isomeric Smiles
C(=O)(c1ccnc(c1)Br)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.090132
LogD (pH = 7.4)
2.090133
Log P
2.090133
Molar Refractivity
49.14
Polarizability
18.67734
Polar Surface Area
39.19
Rotatable Bonds
3
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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