Chemical ID: 7213636

Cc1cc([nH+]c2c1c(c(s2)C(=O)NCc3ccccc3)N)C(F)F
Chemical ID:
7213636
Name [?]:
7-amino-N-benzyl-3-(difluoromethyl)-5-methyl-9-thia-2-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc([nH+]c2c1c(c(s2)C(=O)NCc3ccccc3)N)C(F)F
InChi [?]:
InChI=1/C17H15F2N3OS/c1-9-7-11(15(18)19)22-17-12(9)13(20)14(24-17)16(23)21-8-10-5-3-2-4-6-10/h2-7,15H,8,20H2,1H3,(H,21,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,3,14,2,15,4,7,8,9,22,11,6,23,24,21,13,5,12,10/E:(3,4)(5,6)(18,19)/rA:24nCCCCN+CCCCSCONCCCCCCCNCFF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s8;s4;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16F2N3OS+
All Atoms:40
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-22.9854
Area:531.154
Solvation:-36.2643
Coulombic:-38.3295
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:348.391
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:3.4
LogP (Chemaxon):3.42

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