Molecule

ID:64802

General Information
Structure
Molecular Formula
C₉H₁₄BrNO
Molecular Mass
232.11756
Exact Mass
231.02587607
Charge
0
InChI
InChI=1S/C9H14BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h7-8H,1-6H2
InChIKey
ZLKOMDURKIDQEB-UHFFFAOYSA-N
Canonic Smiles
BrC1=NOC(C1)C1CCCCC1
Isomeric Smiles
C1(=NOC(C1)C1CCCCC1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.959848
LogD (pH = 7.4)
2.9598691
Log P
2.9598694
Molar Refractivity
50.9606
Polarizability
20.054874
Polar Surface Area
21.59
Rotatable Bonds
1
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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