Molecule

ID:100222

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂F₃N₃O₆
Molecular Mass
363.2460896
Exact Mass
363.06781978
Charge
0
InChI
InChI=1S/C13H12F3N3O6/c14-13(15,16)8-5-9(18(22)23)11(10(6-8)19(24)25)17-3-1-7(2-4-17)12(20)21/h5-7H,1-4H2,(H,20,21)
InChIKey
MTADAWJHMIIAAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
N1(c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.82562
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
0.2936366
LogD (pH = 7.4)
-0.57976925
Log P
2.9122171
Molar Refractivity
79.4916
Polarizability
27.761166
Polar Surface Area
132.18
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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