Molecule

ID:21776

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃BrO₃
Molecular Mass
321.16592
Exact Mass
320.00480628
Charge
0
InChI
InChI=1S/C15H13BrO3/c16-13-10-12(15(17)18)6-7-14(13)19-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,17,18)
InChIKey
NQXZQUXYPKGUKA-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCCc1ccccc1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(c(cc1)OCCc1ccccc1)Br)O
Calculated Properties
JChem
Acid pKa
4.2287183
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9634998
LogD (pH = 7.4)
1.2413325
Log P
4.2550445
Molar Refractivity
76.7678
Polarizability
29.315632
Polar Surface Area
46.53
Rotatable Bonds
5
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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