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Chemical ID: 7215924
Chemical ID:
7215924
Name [?]:
9-amino-N-(5-chloro-2-methyl-phenyl)-2-methyl-4-(trifluoromethyl)-7-thia-5-azoniabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
Cc1ccc(cc1NC(=O)c2c(c3c(cc([nH+]c3s2)C(F)(F)F)C)N)Cl
InChi [?]:
InChI=1/C17H13ClF3N3OS/c1-7-3-4-9(18)6-10(7)23-15(25)14-13(22)12-8(2)5-11(17(19,20)21)24-16(12)26-14/h3-6H,22H2,1-2H3,(H,23,25)/p+1
InChi Info:
AuxInfo=1/1/N:1,24,3,4,15,6,2,14,5,7,16,13,12,11,9,18,20,26,21,22,23,25,8,17,10,19/E:(19,20,21)/rA:26nCCCCCCCNCOCCCCCCN+CSCFFFCNCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s20;s20;s20;s14;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClF3N3OS+ |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.5101 |
Area: | 554.911 |
Solvation: | -36.3829 |
Coulombic: | -44.8377 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 400.827 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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