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Chemical ID: 5781274
Chemical ID:
5781274
Name [?]:
None
SMILES [?]:
COc1ccc-2c(cc1=O)C(CCc3c2c(c(c(c3)OC)O)OC)NC(=O)C(F)(F)F
InChi [?]:
InChI=1/C21H20F3NO6/c1-29-15-7-5-11-12(9-14(15)26)13(25-20(28)21(22,23)24)6-4-10-8-16(30-2)18(27)19(31-3)17(10)11/h5,7-9,13,27H,4,6H2,1-3H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,21,24,13,5,12,4,19,8,14,6,7,11,9,3,18,15,17,16,26,28,29,30,31,25,10,22,27,2,20,23/E:(22,23,24)/rA:31cCOCCCCCCCOCCCCCCCCCOCOOCNCOCFFF/rB:s1;s2;d3;s4;d5;s6;d7;s3s8;d9;s7;s11;s12;s13;s6s14;d15;s16;d17;d14s18;s18;s20;s17;s16;s23;s11;s25;d26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20F3NO6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.6756 |
Area: | 573.201 |
Solvation: | -8.65441 |
Coulombic: | -89.2506 |
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: | 2.27 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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