Molecule

ID:93644

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉F₃N₂O₇
Molecular Mass
386.2363696
Exact Mass
386.0361853
Charge
0
InChI
InChI=1S/C15H9F3N2O7/c1-26-14(21)8-2-4-10(5-3-8)27-13-11(19(22)23)6-9(15(16,17)18)7-12(13)20(24)25/h2-7H,1H3
InChIKey
YZDMUDGVBSGEDN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)Oc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
O(c1ccc(cc1)C(=O)OC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.553093
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.234827
LogD (pH = 7.4)
4.234827
Log P
4.234827
Molar Refractivity
84.9472
Polarizability
30.394758
Polar Surface Area
127.17
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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