Molecule

ID:87785

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅BrO
Molecular Mass
397.348
Exact Mass
396.10887742
Charge
0
InChI
InChI=1S/C23H25BrO/c24-20-6-7-22(25-15-16-4-2-1-3-5-16)21(11-20)23-12-17-8-18(13-23)10-19(9-17)14-23/h1-7,11,17-19H,8-10,12-15H2/t17?,18?,19?,23-
InChIKey
GVLSPHCBVZUIKP-LKZYBPNASA-N
Canonic Smiles
Brc1ccc(c(c1)[C@]12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)OCc1ccccc1
Isomeric Smiles
[C@H]12C[C@@H]3C[C@H](C1)C[C@](c1c(ccc(c1)Br)OCc1ccccc1)(C3)C2
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.657442
LogD (pH = 7.4)
6.657442
Log P
6.657442
Molar Refractivity
105.4647
Polarizability
41.24093
Polar Surface Area
9.23
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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