Molecule
ID:119476
General Information
Molecular Formula
C₁₇H₂₂BrNO₃
Molecular Mass
368.26548
Exact Mass
367.07830557
Charge
0
InChI
InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H/t12-,14+,17?;/m1./s1
InChIKey
QORVDGQLPPAFRS-DHBVBJEZSA-N
Canonic Smiles
COc1ccc2c3c1O[C@@H]1C3(CCN(C2)C)C=C[C@H](C1)O.Br
Isomeric Smiles
C123c4c(O[C@H]1C[C@@H](C=C2)O)c(ccc4CN(CC3)C)OC.Br
Calculated Properties
JChem
Acid pKa
14.810377
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9891269
LogD (pH = 7.4)
-0.35530484
Log P
1.1630428
Molar Refractivity
82.3049
Polarizability
31.647512
Polar Surface Area
41.93
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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