Molecule

ID:21642

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂O₂
Molecular Mass
259.09984
Exact Mass
258.0003896
Charge
0
InChI
InChI=1S/C9H11BrN2O2/c1-6-4-7(2-3-8(6)10)14-5-9(13)12-11/h2-4H,5,11H2,1H3,(H,12,13)
InChIKey
WJFMBPHBKJWQQM-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc(c(c1)C)Br
Isomeric Smiles
C(=O)(NN)COc1cc(c(cc1)Br)C
Calculated Properties
JChem
Acid pKa
11.390178
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.4708942
LogD (pH = 7.4)
1.4722553
Log P
1.4723135
Molar Refractivity
57.5761
Polarizability
21.976843
Polar Surface Area
64.35
Rotatable Bonds
3
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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