Molecule

ID:28340

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrN₂O
Molecular Mass
217.06316
Exact Mass
215.98982492
Charge
0
InChI
InChI=1S/C7H9BrN2O/c1-3-10-4-6(8)7(9-10)5(2)11/h4H,3H2,1-2H3
InChIKey
NIHSNRPCAWRVHZ-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(c(n1)C(=O)C)Br
Isomeric Smiles
c1(c(cn(n1)CC)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
14.258038
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.470164
LogD (pH = 7.4)
1.4701642
Log P
1.4701643
Molar Refractivity
57.3636
Polarizability
17.43995
Polar Surface Area
34.89
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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