Chemical ID: 6743255

Cc1ccc(c(c1)NC(=O)c2c(c3c(cc([nH+]c3s2)C(F)(F)F)C)N)C
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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Descriptor Annotations

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