Molecule

ID:63543

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrN₂O₂
Molecular Mass
259.09984
Exact Mass
258.0003896
Charge
0
InChI
InChI=1S/C9H11BrN2O2/c1-5(2)14-9(13)8-7(11)3-6(10)4-12-8/h3-5H,11H2,1-2H3
InChIKey
LQRPKKCXPFUUNP-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1ncc(cc1N)Br)C
Isomeric Smiles
c1(ncc(cc1N)Br)C(=O)OC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3081038
LogD (pH = 7.4)
2.3081102
Log P
2.3081102
Molar Refractivity
57.045
Polarizability
21.615646
Polar Surface Area
65.21
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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