Molecule

ID:44077

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇F₆NO₅
Molecular Mass
405.2895992
Exact Mass
405.10109197
Charge
0
InChI
InChI=1S/C11H11F6N.C4H6O5/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;5-2(4(8)9)1-3(6)7/h3-6,18H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)/t6-;/m1./s1
InChIKey
HBPYTBKIFYFGLU-FYZOBXCZSA-N
Canonic Smiles
OC(=O)CC(C(=O)O)O.CN[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Isomeric Smiles
C(c1cc(C(F)(F)F)cc(c1)[C@H](NC)C)(F)(F)F.C(C(=O)O)C(C(=O)O)O
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.5471956
LogD (pH = 7.4)
1.7191277
Log P
3.7038667
Molar Refractivity
55.6722
Polarizability
19.90798
Polar Surface Area
12.03
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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