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Chemical ID: 6743255
Chemical ID:
6743255
Name [?]:
9-amino-N-(2,5-dimethylphenyl)-2-methyl-4-(trifluoromethyl)-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)F)C)N)C
InChi [?]:
InChI=1/C18H16F3N3OS/c1-8-4-5-9(2)11(6-8)23-16(25)15-14(22)13-10(3)7-12(18(19,20)21)24-17(13)26-15/h4-7H,22H2,1-3H3,(H,23,25)/p+1
InChi Info:
AuxInfo=1/1/N:1,26,24,3,4,7,15,2,5,14,6,16,13,12,11,9,18,20,21,22,23,25,8,17,10,19/E:(19,20,21)/rA:26nCCCCCCCNCOCCCCCCN+CSCFFFCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s20;s20;s20;s14;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F3N3OS+ |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.4494 |
Area: | 542.714 |
Solvation: | -36.0172 |
Coulombic: | -44.807 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.408 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.91 |
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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