Molecule

ID:28402

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O₂
Molecular Mass
219.03598
Exact Mass
217.96908947
Charge
0
InChI
InChI=1S/C6H7BrN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)
InChIKey
QBZXHFRMFOYDSR-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1C(=O)O)Br
Isomeric Smiles
c1(n(ncc1Br)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.178299
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1947312
LogD (pH = 7.4)
-2.34517
Log P
1.1042504
Molar Refractivity
54.4665
Polarizability
16.215395
Polar Surface Area
55.12
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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