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Chemical ID: 6305588
Chemical ID:
6305588
Name [?]:
7-amino-N-(3,4-dimethoxyphenyl)-5-methyl-3-(trifluoromethyl)-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc(nc2c1c(c(s2)C(=O)Nc3ccc(c(c3)OC)OC)N)C(F)(F)F
InChi [?]:
InChI=1/C18H16F3N3O3S/c1-8-6-12(18(19,20)21)24-17-13(8)14(22)15(28-17)16(25)23-9-4-5-10(26-2)11(7-9)27-3/h4-7H,22H2,1-3H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,23,21,15,16,3,19,2,14,17,18,4,7,8,9,11,6,25,26,27,28,24,13,5,12,22,20,10/E:(19,20,21)/rA:28nCCCCNCCCCSCONCCCCCCOCOCNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s8;s4;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16F3N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43061 |
Area: | 577.911 |
Solvation: | -6.01715 |
Coulombic: | -76.4073 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 411.399 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.14 |
LogP (Chemaxon): | 4.12 |
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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