Molecule

ID:98261

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃F₆NO₄
Molecular Mass
325.2049392
Exact Mass
325.07487722
Charge
0
InChI
InChI=1S/C10H13F6NO4/c1-8(2,3)21-7(20)17-4(6(18)19)5(9(11,12)13)10(14,15)16/h4-5H,1-3H3,(H,17,20)(H,18,19)/t4-/m0/s1
InChIKey
ADHFSDGXBRYNQG-BYPYZUCNSA-N
Canonic Smiles
O=C(OC(C)(C)C)N[C@@H](C(C(F)(F)F)C(F)(F)F)C(=O)O
Isomeric Smiles
FC(F)(C([C@@H](C(=O)O)NC(=O)OC(C)(C)C)C(F)(F)F)F
Calculated Properties
JChem
Acid pKa
3.1718092
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.04507922
LogD (pH = 7.4)
-1.1489067
Log P
2.3522177
Molar Refractivity
56.0793
Polarizability
21.23289
Polar Surface Area
75.63
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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