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Chemical ID: 4562059
Chemical ID:
4562059
Name [?]:
None
SMILES [?]:
COc1c2ccoc2c(c3c1C(=O)CC(O3)(C(C(C(F)(F)F)(F)F)(F)F)O)OC
InChi [?]:
InChI=1/C16H11F7O6/c1-26-9-6-3-4-28-10(6)12(27-2)11-8(9)7(24)5-13(25,29-11)14(17,18)15(19,20)16(21,22)23/h3-4,25H,5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,5,6,14,4,12,11,3,8,10,9,15,17,18,19,25,26,23,24,20,21,22,13,27,2,28,7,16/E:(17,18)(19,20)(21,22,23)/rA:29cCOCCCCOCCCCCOCCOCCCFFFFFFFOOC/rB:s1;s2;s3;s4;d5;s6;d4s7;s8;d9;d3s10;s11;d12;s12;s14;s10s15;s15;s17;s18;s19;s19;s19;s18;s18;s17;s17;s15;s9;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11F7O6 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.18112 |
Area: | 489.9 |
Solvation: | -8.06637 |
Coulombic: | -92.8843 |
Bond Count [?]
All: | 31 |
Single: | 26 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 432.244 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.92 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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