Molecule

ID:99345

General Information
Structure
Molecular Formula
C₁₇H₁₈F₁₇NO₃
Molecular Mass
607.3025744
Exact Mass
607.10152318
Charge
0
InChI
InChI=1S/C17H18F17NO3/c1-2-3-4-5-6-7-8-35-9(36)10(18,13(22,23)24)37-17(33,34)12(21,15(28,29)30)38-16(31,32)11(19,20)14(25,26)27/h2-8H2,1H3,(H,35,36)
InChIKey
GVNXTSFNUSLHNK-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCNC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F
Isomeric Smiles
O(C(C(C(F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(OC(C(F)(F)F)(C(=O)NCCCCCCCC)F)(F)F)F
Calculated Properties
JChem
Acid pKa
2.4515536
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
7.96194
LogD (pH = 7.4)
7.958973
Log P
8.901879
Molar Refractivity
90.949
Polarizability
33.763588
Polar Surface Area
47.56
Rotatable Bonds
17
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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