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Chemical ID: 7147263
Chemical ID:
7147263
Name [?]:
7-amino-3-(difluoromethyl)-N-(2-methoxyphenyl)-5-methyl-9-thia-2-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc([nH+]c2c1c(c(s2)C(=O)Nc3ccccc3OC)N)C(F)F
InChi [?]:
InChI=1/C17H15F2N3O2S/c1-8-7-10(15(18)19)22-17-12(8)13(20)14(25-17)16(23)21-9-5-3-4-6-11(9)24-2/h3-7,15H,20H2,1-2H3,(H,21,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,21,16,17,15,18,3,2,14,4,19,7,8,9,23,11,6,24,25,22,13,5,12,20,10/E:(18,19)/rA:25nCCCCN+CCCCSCONCCCCCCOCNCFF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s8;s4;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16F2N3O2S+ |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.3862 |
Area: | 529.756 |
Solvation: | -36.6301 |
Coulombic: | -44.8573 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.391 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.17 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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