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Chemical ID: 6836004
Chemical ID:
6836004
Name [?]:
8-(4-chlorophenyl)-4-methyl-1-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
Cc1ccn2cc([nH+]c2c1)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C14H11ClN2/c1-10-6-7-17-9-13(16-14(17)8-10)11-2-4-12(15)5-3-11/h2-9H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,12,16,13,15,3,4,10,6,2,11,14,7,9,17,8,5/E:(2,3)(4,5)/rA:17nCCCCNCCN+CCCCCCCCCl/rB:s1;s2;d3;s4;s5;d6;s7;s5d8;d2s9;s7;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12ClN2+ |
All Atoms: | 29 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.6734 |
Area: | 421.682 |
Solvation: | -31.2155 |
Coulombic: | -2.93895 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 243.711 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.07 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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