Molecule

ID:86539

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂O₂
Molecular Mass
233.06256
Exact Mass
231.98473954
Charge
0
InChI
InChI=1S/C7H9BrN2O2/c1-3-10-6(7(11)12)5(8)4(2)9-10/h3H2,1-2H3,(H,11,12)
InChIKey
CABAIQRHBLZKEG-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1C(=O)O)Br)C
Isomeric Smiles
n1(c(c(c(n1)C)Br)C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.190622
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.0642684
LogD (pH = 7.4)
-2.2139523
Log P
1.2356206
Molar Refractivity
59.058
Polarizability
17.929255
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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