Molecule

ID:44764

General Information
Structure
Molecular Formula
C₁₆H₁₇BrO₂
Molecular Mass
321.20898
Exact Mass
320.04119178
Charge
0
InChI
InChI=1S/C16H17BrO2/c1-11-5-12(2)7-14(6-11)10-19-16-4-3-13(9-18)8-15(16)17/h3-8,18H,9-10H2,1-2H3
InChIKey
WNNCOLMJGGPEQW-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(c(c1)Br)OCc1cc(C)cc(c1)C
Isomeric Smiles
c1(c(OCc2cc(cc(c2)C)C)ccc(c1)CO)Br
Calculated Properties
JChem
Acid pKa
14.931391
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.568293
LogD (pH = 7.4)
4.568293
Log P
4.568293
Molar Refractivity
81.6549
Polarizability
31.128656
Polar Surface Area
29.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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