Molecule

ID:81799

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇BrO
Molecular Mass
281.18818
Exact Mass
280.04627716
Charge
0
InChI
InChI=1S/C14H17BrO/c1-8-5-9(2)11-10(6-8)7-14(3,4)13(15)12(11)16/h5-6,13H,7H2,1-4H3
InChIKey
SEYLSTAKPZQBAY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2CC(C)(C)C(C(=O)c2c(c1)C)Br
Isomeric Smiles
O=C1c2c(cc(cc2CC(C1Br)(C)C)C)C
Calculated Properties
JChem
Acid pKa
17.246668
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.719962
LogD (pH = 7.4)
4.719962
Log P
4.719962
Molar Refractivity
70.8055
Polarizability
26.850893
Polar Surface Area
17.07
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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