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Chemical ID: 4561881
Chemical ID:
4561881
Name [?]:
None
SMILES [?]:
COc1c2ccoc2c(c3c1C(=O)CC(O3)(C(C(F)(F)F)(F)F)O)OC
InChi [?]:
InChI=1/C15H11F5O6/c1-23-9-6-3-4-25-10(6)12(24-2)11-8(9)7(21)5-13(22,26-11)14(16,17)15(18,19)20/h3-4,22H,5H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,5,6,14,4,12,11,3,8,10,9,15,17,18,22,23,19,20,21,13,24,2,25,7,16/E:(16,17)(18,19,20)/rA:26cCOCCCCOCCCCCOCCOCCFFFFFOOC/rB:s1;s2;s3;s4;d5;s6;d4s7;s8;d9;d3s10;s11;d12;s12;s14;s10s15;s15;s17;s18;s18;s18;s17;s17;s15;s9;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11F5O6 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.42463 |
Area: | 458.54 |
Solvation: | -7.03886 |
Coulombic: | -83.6617 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 382.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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