Molecule

ID:47582

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉F₃N₂O₇
Molecular Mass
420.3371696
Exact Mass
420.11443562
Charge
0
InChI
InChI=1S/C17H19F3N2O7/c1-16(2,3)29-15(25)21-8-10(7-12(21)14(23)24)28-13-5-4-9(17(18,19)20)6-11(13)22(26)27/h4-6,10,12H,7-8H2,1-3H3,(H,23,24)/t10-,12-/m0/s1
InChIKey
MUEKRMPXOVXPFC-JQWIXIFHSA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F)OC(C)(C)C
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.9618356
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.69310844
LogD (pH = 7.4)
-0.288612
Log P
3.1903384
Molar Refractivity
91.9356
Polarizability
34.538853
Polar Surface Area
121.89
Rotatable Bonds
7
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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