Molecule

ID:54960

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)11-5-7(4-10)6-11/h7H,4-6H2,1-3H3
InChIKey
PUKCUGDJEPVLPR-UHFFFAOYSA-N
Canonic Smiles
BrCC1CN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)CC(C1)CBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.8225605
LogD (pH = 7.4)
1.8225605
Log P
1.8225605
Molar Refractivity
54.6037
Polarizability
21.301102
Polar Surface Area
29.54
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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