Molecule

ID:80819

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆BrO₃P
Molecular Mass
403.206301
Exact Mass
402.002043
Charge
0
InChI
InChI=1S/C19H16BrO3P/c20-14-11-12-18(21)17(13-14)19(22)24(23,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,19,21-22H
InChIKey
JXLJWSZGBLTSBM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(P(=O)(c1ccccc1)c1ccccc1)O)O
Isomeric Smiles
Oc1c(cc(cc1)Br)C(P(=O)(c1ccccc1)c1ccccc1)O
Calculated Properties
JChem
Acid pKa
9.346451
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.9701385
LogD (pH = 7.4)
4.9653277
Log P
4.9702
Molar Refractivity
98.6278
Polarizability
38.704144
Polar Surface Area
57.53
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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