Molecule

ID:41029

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁BrO₂
Molecular Mass
315.16134
Exact Mass
313.99424159
Charge
0
InChI
InChI=1S/C16H11BrO2/c17-10-13-12-8-4-5-9-14(12)19-16(13)15(18)11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
IZKOJVVZRLUAKT-UHFFFAOYSA-N
Canonic Smiles
BrCc1c(oc2c1cccc2)C(=O)c1ccccc1
Isomeric Smiles
c1(c(c2c(o1)cccc2)CBr)C(=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.2844605
LogD (pH = 7.4)
4.2844605
Log P
4.2844605
Molar Refractivity
78.2025
Polarizability
30.772568
Polar Surface Area
30.21
Rotatable Bonds
3
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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