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Chemical ID: 7215973
Chemical ID:
7215973
Name [?]:
9-amino-N-[2-(difluoromethoxy)-5-methyl-phenyl]-4-(difluoromethyl)-2-phenyl-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
Cc1ccc(c(c1)NC(=O)c2c(c3c(cc([nH+]c3s2)C(F)F)c4ccccc4)N)OC(F)F
InChi [?]:
InChI=1/C23H17F4N3O2S/c1-11-7-8-16(32-23(26)27)14(9-11)29-21(31)19-18(28)17-13(12-5-3-2-4-6-12)10-15(20(24)25)30-22(17)33-19/h2-10,20,23H,28H2,1H3,(H,29,31)/p+1
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,28,3,4,7,15,2,23,14,6,16,5,13,12,11,20,9,18,31,21,22,32,33,29,8,17,10,30,19/E:(3,4)(5,6)(24,25)(26,27)/rA:33nCCCCCCCNCOCCCCCCN+CSCFFCCCCCCNOCFF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s20;s20;s14;s23;d24;s25;d26;d23s27;s12;s5;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18F4N3O2S+ |
All Atoms: | 51 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.2902 |
Area: | 636.325 |
Solvation: | -38.1983 |
Coulombic: | -57.4264 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 476.468 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 5.83 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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