Molecule

ID:96019

General Information
Structure
Molecular Formula
C₁₉H₁₉ClF₆N₂O₈
Molecular Mass
552.8061792
Exact Mass
552.07341258
Charge
0
InChI
InChI=1S/C19H19ClF6N2O8/c1-3-35-14(29)12-11(8-5-6-9(20)10(7-8)28(33)34)13(15(30)36-4-2)17(32,19(24,25)26)27-16(12,31)18(21,22)23/h5-7,11-13,27,31-32H,3-4H2,1-2H3
InChIKey
RDMUJVWEBOAMQJ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C1C(c2ccc(c(c2)[N+](=O)[O-])Cl)C(C(=O)OCC)C(NC1(O)C(F)(F)F)(O)C(F)(F)F
Isomeric Smiles
N1C(C(F)(F)F)(O)C(C(c2ccc(c(c2)[N+](=O)[O-])Cl)C(C1(C(F)(F)F)O)C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.134611
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
4.268739
LogD (pH = 7.4)
4.2687383
Log P
4.035406
Molar Refractivity
107.9909
Polarizability
41.182835
Polar Surface Area
150.91
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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