Molecule

ID:71197

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrN₂O₂
Molecular Mass
231.04668
Exact Mass
229.96908947
Charge
0
InChI
InChI=1S/C7H7BrN2O2/c1-12-7(11)6-4(9)2-3-5(8)10-6/h2-3H,9H2,1H3
InChIKey
FETASVOVQOWEBL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nc(Br)ccc1N
Isomeric Smiles
c1(c(ccc(n1)Br)N)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7402493
LogD (pH = 7.4)
1.7402494
Log P
1.7402494
Molar Refractivity
48.7198
Polarizability
18.065083
Polar Surface Area
65.21
Rotatable Bonds
2
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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