Molecule

ID:10425

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅BrO₂
Molecular Mass
319.1931
Exact Mass
318.02554172
Charge
0
InChI
InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)
InChIKey
GFIYIIRFIODLLU-UHFFFAOYSA-N
Canonic Smiles
BrCCC(c1ccccc1)(c1ccccc1)C(=O)O
Isomeric Smiles
c1cccc(c1)C(c1ccccc1)(C(=O)O)CCBr
Calculated Properties
JChem
Acid pKa
3.7278645
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6198905
LogD (pH = 7.4)
1.0977441
Log P
4.3917756
Molar Refractivity
78.9798
Polarizability
30.409029
Polar Surface Area
37.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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