Molecule

ID:125513

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀BrNO₂
Molecular Mass
374.2716
Exact Mass
373.06774089
Charge
0
InChI
InChI=1S/C19H20BrNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
InChIKey
KKZGFVAZUKHFAC-UHFFFAOYSA-N
Canonic Smiles
C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2Br)O)O
Isomeric Smiles
c1ccccc1C1CN(CC=C)CCc2c(Br)c(c(cc12)O)O
Calculated Properties
JChem
Acid pKa
6.5344315
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.6546166
LogD (pH = 7.4)
3.6569374
Log P
3.6876144
Molar Refractivity
97.9792
Polarizability
37.114826
Polar Surface Area
43.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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