Molecule

ID:100652

General Information
Structure
Molecular Formula
C₁₄H₈F₇N₃O₃
Molecular Mass
399.2204424
Exact Mass
399.04538867
Charge
0
InChI
InChI=1S/C14H8F7N3O3/c1-7(25)23-9(8-5-3-2-4-6-8)10(24(26)27)11(22-23)12(15,16)13(17,18)14(19,20)21/h2-6H,1H3
InChIKey
TWLMOIRUWFXULX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(c2ccccc2)n(nc1C(C(C(F)(F)F)(F)F)(F)F)C(=O)C
Isomeric Smiles
n1(c(c([N+](=O)[O-])c(n1)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
18.817448
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.7694337
LogD (pH = 7.4)
3.7694337
Log P
3.7694337
Molar Refractivity
76.2918
Polarizability
28.250824
Polar Surface Area
80.71
Rotatable Bonds
5
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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