Molecule

ID:46093

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c11-9-3-1-2-8(4-9)7-13-10-5-12-6-10/h1-4,10,12H,5-7H2
InChIKey
CSJNJFPKQSDBCZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)COC1CNC1
Isomeric Smiles
N1CC(OCc2cc(Br)ccc2)C1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.81302387
LogD (pH = 7.4)
0.7599509
Log P
2.141614
Molar Refractivity
55.6735
Polarizability
21.93614
Polar Surface Area
21.26
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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