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Chemical ID: 7197785
Chemical ID:
7197785
Name [?]:
7-amino-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)N)N)C(F)F
InChi [?]:
InChI=1/C10H9F2N3OS/c1-3-2-4(8(11)12)15-10-5(3)6(13)7(17-10)9(14)16/h2,8H,13H2,1H3,(H2,14,16)/p+1
InChi Info:
AuxInfo=1/1/N:1,3,2,4,7,8,9,15,11,6,16,17,14,13,5,12,10/E:(11,12)/rA:17nCCCCN+CCCCSCONNCFF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s8;s4;s15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10F2N3OS+ |
All Atoms: | 27 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -26.5659 |
Area: | 392.937 |
Solvation: | -36.3894 |
Coulombic: | -40.0873 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 258.269 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 3 |
XLogP: | 1.18 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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