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Chemical ID: 5096197
Chemical ID:
5096197
Name [?]:
3-(3-methyl-3-azoniabicyclo[3.2.2]non-3-yl)-1-(2-thienyl)propan-1-one
SMILES [?]:
C[N+]1(CC2CCC(C1)CC2)CCC(=O)c3cccs3
InChi [?]:
InChI=1/C16H24NOS/c1-17(9-8-15(18)16-3-2-10-19-16)11-13-4-5-14(12-17)7-6-13/h2-3,10,13-14H,4-9,11-12H2,1H3/q+1
InChi Info:
AuxInfo=1/0/N:1,17,16,5,6,10,9,12,11,18,3,8,4,7,13,15,2,14,19/E:(4,5,6,7)(11,12)(13,14)/CRV:17+1/rA:19nCN+CCCCCCCCCCCOCCCCS/rB:s1;s2;s3;s4;s5;s6;s2s7;s7;s4s9;s2;s11;s12;d13;s13;d15;s16;d17;s15s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H24NOS+ |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.4551 |
Area: | 455.819 |
Solvation: | -27.8506 |
Coulombic: | 14.875 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 278.434 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.77 |
LogP (Chemaxon): | -2.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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