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Chemical ID: 6836316
Chemical ID:
6836316
Name [?]:
7-amino-N-(2-methoxyphenyl)-3,5-dimethyl-9-thia-2-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc([nH+]c2c1c(c(s2)C(=O)Nc3ccccc3OC)N)C
InChi [?]:
InChI=1/C17H17N3O2S/c1-9-8-10(2)19-17-13(9)14(18)15(23-17)16(21)20-11-6-4-5-7-12(11)22-3/h4-8H,18H2,1-3H3,(H,20,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,23,21,16,17,15,18,3,2,4,14,19,7,8,9,11,6,22,5,13,12,20,10/rA:23nCCCCN+CCCCSCONCCCCCCOCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N3O2S+ |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.0719 |
Area: | 514.425 |
Solvation: | -32.9325 |
Coulombic: | -38.733 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.41 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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