Molecule

ID:4914

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₈BrF₂O₄P
Molecular Mass
495.2504874
Exact Mass
494.00941413
Charge
0
InChI
InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1
InChIKey
WDTMVBQZDFMOIK-GOSISDBHSA-N
Canonic Smiles
O=C([C@@H](c1ccccc1)Cc1ccc(c(c1)Br)C(P(=O)(O)O)(F)F)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)[C@@H](c1ccccc1)Cc1cc(Br)c(cc1)C(F)(F)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.49037528
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.1486223
LogD (pH = 7.4)
2.706074
Log P
5.463567
Molar Refractivity
114.7979
Polarizability
43.439796
Polar Surface Area
74.6
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.37
LOG S
-5.99
Solubility (Water)
5.07e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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