Molecule

ID:87800

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c1-12(2)9-5-3-8(4-6-9)10(13)7-11/h3-6H,7H2,1-2H3
InChIKey
YWNKTZFJKMGVRP-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(cc1)N(C)C
Isomeric Smiles
O=C(c1ccc(cc1)N(C)C)CBr
Calculated Properties
JChem
Acid pKa
15.976986
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3588014
LogD (pH = 7.4)
2.3617387
Log P
2.3617764
Molar Refractivity
58.6261
Polarizability
21.57278
Polar Surface Area
20.31
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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