Molecule

ID:131416

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂BrNO₃
Molecular Mass
356.25478
Exact Mass
355.07830557
Charge
0
InChI
InChI=1S/C16H21NO3.BrH/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13;/h2,13H,3-10H2,1H3;1H/t13-,16-;/m0./s1
InChIKey
GFIGWAJEIMHJJB-LINSIKMZSA-N
Canonic Smiles
CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCC1=C3CC(=O)OC1.Br
Isomeric Smiles
CO[C@H]1CC=C2CCN3[C@]2(C1)C1=C(CC3)COC(=O)C1.Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.927037
LogD (pH = 7.4)
-1.3592727
Log P
0.29973823
Molar Refractivity
76.9995
Polarizability
29.788475
Polar Surface Area
38.77
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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