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Chemical ID: 5683507
Chemical ID:
5683507
Name [?]:
3-chloro-8-(4-methoxyphenyl)-1-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
COc1ccc(cc1)c2cn3cc(ccc3[nH+]2)Cl
InChi [?]:
InChI=1/C14H11ClN2O/c1-18-12-5-2-10(3-6-12)13-9-17-8-11(15)4-7-14(17)16-13/h2-9H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,7,14,4,8,15,12,10,6,13,3,9,16,18,17,11,2/E:(2,3)(5,6)/rA:18nCOCCCCCCCCNCCCCCN+Cl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s13;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12ClN2O+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.9093 |
Area: | 441.268 |
Solvation: | -33.941 |
Coulombic: | -7.54752 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 259.711 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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