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Chemical ID: 5781273
Chemical ID:
5781273
Name [?]:
None
SMILES [?]:
COc1cc2c(c(c1OC)OC)-c3ccc(c(=O)cc3C(CC2)NC(=O)C(F)(F)F)O
InChi [?]:
InChI=1/C21H20F3NO6/c1-29-16-8-10-4-6-13(25-20(28)21(22,23)24)12-9-15(27)14(26)7-5-11(12)17(10)19(31-3)18(16)30-2/h5,7-9,13H,4,6H2,1-3H3,(H,25,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,10,12,23,14,22,15,4,19,5,13,20,21,16,17,3,6,8,7,25,27,28,29,30,24,31,18,26,2,9,11/E:(22,23,24)/rA:31cCOCCCCCCOCOCCCCCCOCCCCCNCOCFFFO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s6;d13;s14;d15;s16;d17;s17;s13d19;s20;s21;s5s22;s21;s24;d25;s25;s27;s27;s27;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20F3NO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.52282 |
Area: | 573.81 |
Solvation: | -7.82243 |
Coulombic: | -90.1781 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 439.382 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.3 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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