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Chemical ID: 6706524
Chemical ID:
6706524
Name [?]:
4-methyl-8-phenyl-1-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
Cc1ccn2cc([nH+]c2c1)c3ccccc3
InChi [?]:
InChI=1/C14H12N2/c1-11-7-8-16-10-13(15-14(16)9-11)12-5-3-2-4-6-12/h2-10H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,14,13,15,12,16,3,4,10,6,2,11,7,9,8,5/E:(3,4)(5,6)/rA:16nCCCCNCCN+CCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;s5d8;d2s9;s7;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N2+ |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.5547 |
Area: | 386.067 |
Solvation: | -30.2064 |
Coulombic: | -4.16235 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 209.266 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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