Molecule

ID:94705

General Information
Structure
Molecular Formula
C₃₄H₁₄F₁₂O₇
Molecular Mass
762.4515984
Exact Mass
762.05479143
Charge
0
InChI
InChI=1S/C34H14F12O7/c35-31(36,37)29(32(38,39)40,17-5-11-21-23(13-17)27(49)52-25(21)47)15-1-7-19(8-2-15)51-20-9-3-16(4-10-20)30(33(41,42)43,34(44,45)46)18-6-12-22-24(14-18)28(50)53-26(22)48/h1-14H
InChIKey
STNYPRLLPILIPZ-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)c2c1cc(cc2)C(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Oc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)c1ccc2c(c1)C(=O)OC2=O
Isomeric Smiles
O(c1ccc(cc1)C(c1ccc2c(c1)C(=O)OC2=O)(C(F)(F)F)C(F)(F)F)c1ccc(cc1)C(c1cc2c(cc1)C(=O)OC2=O)(C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
9.187637
LogD (pH = 7.4)
9.187637
Log P
9.187637
Molar Refractivity
177.1534
Polarizability
56.287544
Polar Surface Area
95.97
Rotatable Bonds
10
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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