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Chemical ID: 4561626
Chemical ID:
4561626
Name [?]:
None
SMILES [?]:
COc1c2ccoc2c(c3c1c(=O)cc(o3)C(C(C(F)(F)F)(F)F)(F)F)OC
InChi [?]:
InChI=1/C16H9F7O5/c1-25-10-6-3-4-27-11(6)13(26-2)12-9(10)7(24)5-8(28-12)14(17,18)15(19,20)16(21,22)23/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,5,6,14,4,12,15,11,3,8,10,9,17,18,19,25,26,23,24,20,21,22,13,2,27,7,16/E:(17,18)(19,20)(21,22,23)/rA:28nCOCCCCOCCCCCOCCOCCCFFFFFFFOC/rB:s1;s2;s3;s4;d5;s6;d4s7;s8;d9;d3s10;s11;d12;s12;d14;s10s15;s15;s17;s18;s19;s19;s19;s18;s18;s17;s17;s9;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9F7O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.97823 |
Area: | 499.912 |
Solvation: | -7.51957 |
Coulombic: | -75.6066 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.228 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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