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Chemical ID: 4561934
Chemical ID:
4561934
Name [?]:
None
SMILES [?]:
COc1c2ccoc2c(c3c1C(=O)CC(O3)(C(C(F)F)(F)F)O)OC
InChi [?]:
InChI=1/C15H12F4O6/c1-22-9-6-3-4-24-10(6)12(23-2)11-8(9)7(20)5-14(21,25-11)15(18,19)13(16)17/h3-4,13,21H,5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,5,6,14,4,12,11,3,8,10,9,18,15,17,19,20,21,22,13,23,2,24,7,16/E:(16,17)(18,19)/rA:25cCOCCCCOCCCCCOCCOCCFFFFOOC/rB:s1;s2;s3;s4;d5;s6;d4s7;s8;d9;d3s10;s11;d12;s12;s14;s10s15;s15;s17;s18;s18;s17;s17;s15;s9;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12F4O6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 1.84599 |
Area: | 455.219 |
Solvation: | -9.53447 |
Coulombic: | -72.1759 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.246 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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