Chemical ID: 7197783

CCn1c(c(cn1)c2cc([nH+]c3c2c(c(s3)C(=O)N)N)C(F)(F)F)C
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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