Molecule

ID:70054

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆BrNO₂
Molecular Mass
250.13284
Exact Mass
249.03644076
Charge
0
InChI
InChI=1S/C9H16BrNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6H2,1-3H3
InChIKey
QJTKPXFJOXKUEY-UHFFFAOYSA-N
Canonic Smiles
BrC1CCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(CC(CC1)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.8885015
LogD (pH = 7.4)
1.8885015
Log P
1.8885015
Molar Refractivity
54.5819
Polarizability
21.30328
Polar Surface Area
29.54
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
No Data Available
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Molecule Details
References
Bioactivity
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