Molecule

ID:100607

General Information
Structure
MolImage
Molecular Formula
C₉H₄ClF₁₁N₂O
Molecular Mass
400.5762952
Exact Mass
399.98365086
Charge
0
InChI
InChI=1S/C9H4ClF11N2O/c1-2-3(10)4(23-22-2)5(11,7(14,15)16)24-9(20,21)6(12,13)8(17,18)19/h1H3,(H,22,23)
InChIKey
FOISXKNFGKXPRG-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1Cl)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
Isomeric Smiles
[nH]1c(c(Cl)c(n1)C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)C
Calculated Properties
JChem
Acid pKa
13.225105
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.4320483
LogD (pH = 7.4)
5.4320498
Log P
5.4320507
Molar Refractivity
56.7849
Polarizability
20.57565
Polar Surface Area
37.91
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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