Molecule

ID:61911

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O₂
Molecular Mass
219.03598
Exact Mass
217.96908947
Charge
0
InChI
InChI=1S/C6H7BrN2O2/c1-9-4(5(10)11-2)3-8-6(9)7/h3H,1-2H3
InChIKey
ZTQDLPCCSZIZFV-UHFFFAOYSA-N
Canonic Smiles
Cn1c(cnc1Br)C(=O)OC
Isomeric Smiles
c1(n(c(nc1)Br)C)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0656738
LogD (pH = 7.4)
1.065993
Log P
1.065997
Molar Refractivity
43.4371
Polarizability
16.518885
Polar Surface Area
44.12
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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