Molecule

ID:7713

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₉O₄
Molecular Mass
404.2255488
Exact Mass
404.06701288
Charge
0
InChI
InChI=1S/C13H13F9O4/c1-5-2-9(7(23)24,8(25)26)3-6(5)4-10(14,15)11(16,17)12(18,19)13(20,21)22/h5-6H,2-4H2,1H3,(H,23,24)(H,25,26)
InChIKey
ZRDCDISSPANBPT-UHFFFAOYSA-N
Canonic Smiles
CC1CC(CC1CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(=O)O)C(=O)O
Isomeric Smiles
C1(C(CC(C1)(C(=O)O)C(=O)O)CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C
Calculated Properties
JChem
Acid pKa
1.8008046
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7809412
LogD (pH = 7.4)
-2.5259717
Log P
4.293648
Molar Refractivity
64.3622
Polarizability
24.504047
Polar Surface Area
74.6
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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