Molecule

ID:41754

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)4-2-5(8)6(9)10-3-4/h2-3H,1H3,(H2,9,10)
InChIKey
LNTAAMVZKGYIIA-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc(c(c1)Br)N
Isomeric Smiles
c1(C(=O)OC)cc(c(nc1)N)Br
Calculated Properties
JChem
Acid pKa
19.014355
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2908125
LogD (pH = 7.4)
1.2933027
Log P
1.2933346
Molar Refractivity
48.5631
Polarizability
18.015327
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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