Molecule
ID:60197
General Information
Molecular Formula
C₈H₈BrNO₂
Molecular Mass
230.05862
Exact Mass
228.9738405
Charge
0
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3
InChIKey
MNXLJDUZJCMJCI-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(N)cc(c1)Br
Isomeric Smiles
c1c(cc(cc1C(=O)OC)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9163804
LogD (pH = 7.4)
1.9165473
Log P
1.9165494
Molar Refractivity
50.4065
Polarizability
18.79901
Polar Surface Area
52.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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