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Chemical ID: 5781400
Chemical ID:
5781400
Name [?]:
None
SMILES [?]:
COc1ccc-2c(cc1=O)C(CCc3c2c(c(c(c3)OC)OC)OC)NC(=O)C(F)(F)F
InChi [?]:
InChI=1/C22H22F3NO6/c1-29-16-8-6-12-13(10-15(16)27)14(26-21(28)22(23,24)25)7-5-11-9-17(30-2)19(31-3)20(32-4)18(11)12/h6,8-10,14H,5,7H2,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,21,23,25,13,5,12,4,19,8,14,6,7,11,9,3,18,15,17,16,27,29,30,31,32,26,10,28,2,20,22,24/E:(23,24,25)/rA:32cCOCCCCCCCOCCCCCCCCCOCOCOCNCOCFFF/rB:s1;s2;d3;s4;d5;s6;d7;s3s8;d9;s7;s11;s12;s13;s6s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s16;s24;s11;s26;d27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22F3NO6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.42418 |
Area: | 595.776 |
Solvation: | -8.47021 |
Coulombic: | -81.287 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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