Chemical ID: 7215924

Cc1ccc(cc1NC(=O)c2c(c3c(cc([nH+]c3s2)C(F)(F)F)C)N)Cl
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

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Descriptor Annotations

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