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Chemical ID: 6883168
Chemical ID:
6883168
Name [?]:
isobutyl 9-methyl-2-oxo-3-[[3-(trifluoromethyl)phenyl]carbamoylmethyl]-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)Nc3cccc(c3)C(F)(F)F)sc1C(=O)OCC(C)C
InChi [?]:
InChI=1/C21H20F3N3O4S/c1-11(2)9-31-20(30)17-12(3)16-18(32-17)25-10-27(19(16)29)8-15(28)26-14-6-4-5-13(7-14)21(22,23)24/h4-7,10-11H,8-9H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:31,32,1,16,17,15,19,10,29,6,30,2,18,14,11,3,25,4,8,26,20,21,22,23,5,13,7,12,9,27,28,24/E:(1,2)(22,23,24)/rA:32nCCCCNCNCOCCONCCCCCCCFFFSCCOOCCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;s4;d2s24;s25;d26;s26;s28;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20F3N3O4S |
All Atoms: | 52 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6753 |
Area: | 664.588 |
Solvation: | -4.93942 |
Coulombic: | -80.3511 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 467.463 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.6 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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