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Chemical ID: 7215859
Chemical ID:
7215859
Name [?]:
9-[4-(difluoromethoxy)-3-ethoxy-benzoyl]amino-4-(difluoromethyl)-2-methyl-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
CCOc1cc(ccc1OC(F)F)C(=O)Nc2c3c(cc([nH+]c3sc2C(=O)N)C(F)F)C
InChi [?]:
InChI=1/C20H17F4N3O4S/c1-3-30-12-7-9(4-5-11(12)31-20(23)24)18(29)27-14-13-8(2)6-10(16(21)22)26-19(13)32-15(14)17(25)28/h4-7,16,20H,3H2,1-2H3,(H2,25,28)(H,27,29)/p+1
InChi Info:
AuxInfo=1/1/N:1,32,2,7,8,20,5,19,6,21,9,4,18,17,25,29,26,14,23,11,30,31,12,13,28,22,16,27,15,3,10,24/E:(21,22)(23,24)/rA:32nCCOCCCCCCOCFFCONCCCCCN+CSCCONCFFC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s11;s6;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;d17s24;s25;d26;s26;s21;s29;s29;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18F4N3O4S+ |
All Atoms: | 50 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.5028 |
Area: | 626.655 |
Solvation: | -41.1692 |
Coulombic: | -70.0269 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 472.434 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 3.66 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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