Molecule

ID:113500

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrNO
Molecular Mass
258.15484
Exact Mass
257.04152614
Charge
0
InChI
InChI=1S/C11H16BrNO/c1-7-10(2,6-12)8-3-4-11(7,5-8)9(13)14/h8H,1,3-6H2,2H3,(H2,13,14)
InChIKey
XNFCJDUDXXIGMC-UHFFFAOYSA-N
Canonic Smiles
BrCC1(C)C2CCC(C1=C)(C2)C(=O)N
Isomeric Smiles
C12(C(=C)C(C(C1)CC2)(CBr)C)C(=O)N
Calculated Properties
JChem
Acid pKa
15.611705
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8037074
LogD (pH = 7.4)
1.8037082
Log P
1.8037082
Molar Refractivity
59.4735
Polarizability
23.208084
Polar Surface Area
43.09
Rotatable Bonds
2
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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