Molecule
ID:119631
General Information
Molecular Formula
C₂₀H₂₃BrO₃
Molecular Mass
391.29882
Exact Mass
390.0830566
Charge
0
InChI
InChI=1S/C20H23BrO3/c1-11(22)24-13-4-6-14-12(9-13)3-5-16-15(14)7-8-20(2)17(16)10-18(21)19(20)23/h4,6,9,15-18H,3,5,7-8,10H2,1-2H3/t15-,16+,17?,18+,20-/m0/s1
InChIKey
ZAWRSOOFVJIHLN-MAVCIMJFSA-N
Canonic Smiles
CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C1C[C@H](C2=O)Br)C
Isomeric Smiles
[C@@]12(C([C@H]3[C@H](c4c(cc(OC(=O)C)cc4)CC3)CC2)C[C@H](C1=O)Br)C
Calculated Properties
JChem
Acid pKa
17.856798
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.8888764
LogD (pH = 7.4)
4.8888764
Log P
4.8888764
Molar Refractivity
95.7606
Polarizability
37.25993
Polar Surface Area
43.37
Rotatable Bonds
2
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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