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Chemical ID: 7197783
Chemical ID:
7197783
Name [?]:
7-amino-5-(1-ethyl-5-methyl-pyrazol-4-yl)-3-(trifluoromethyl)-9-thia-2-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
CCn1c(c(cn1)c2cc([nH+]c3c2c(c(s3)C(=O)N)N)C(F)(F)F)C
InChi [?]:
InChI=1/C15H14F3N5OS/c1-3-23-6(2)8(5-21-23)7-4-9(15(16,17)18)22-14-10(7)11(19)12(25-14)13(20)24/h4-5H,3,19H2,1-2H3,(H2,20,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,25,2,9,6,4,8,5,10,13,14,15,17,12,21,22,23,24,20,19,7,11,3,18,16/E:(16,17,18)/rA:25nCCNCCCNCCCN+CCCCSCONNCFFFC/rB:s1;s2;s3;d4;s5;s3d6;s5;s8;d9;s10;d11;d8s12;s13;d14;s12s15;s15;d17;s17;s14;s10;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15F3N5OS+ |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.868 |
Area: | 514.095 |
Solvation: | -38.7203 |
Coulombic: | -49.0197 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.374 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 3 |
XLogP: | 2.15 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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