Molecule

ID:60282

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO₃
Molecular Mass
234.04732
Exact Mass
232.96875512
Charge
0
InChI
InChI=1S/C7H8BrNO3/c1-11-7(10)3-2-5-4-6(8)9-12-5/h4H,2-3H2,1H3
InChIKey
VFGGONYMVBNXJA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCc1cc(no1)Br
Isomeric Smiles
n1c(cc(o1)CCC(=O)OC)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3043705
LogD (pH = 7.4)
1.3043705
Log P
1.3043705
Molar Refractivity
46.6742
Polarizability
17.634476
Polar Surface Area
52.33
Rotatable Bonds
4
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
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References
Bioactivity
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