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Chemical ID: 7125148
Chemical ID:
7125148
Name [?]:
9-bromo-7-phenyl-6-aza-8-azoniabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
c1ccc(cc1)c2[nH+]c(c3n2cccc3)Br
InChi [?]:
InChI=1/C13H9BrN2/c14-12-11-8-4-5-9-16(11)13(15-12)10-6-2-1-3-7-10/h1-9H/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,14,13,3,5,15,12,4,10,9,7,16,8,11/E:(2,3)(6,7)/rA:16nCCCCCCCN+CCNCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s11;d12;s13;s10d14;s9;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10BrN2+ |
All Atoms: | 26 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.9351 |
Area: | 389.543 |
Solvation: | -30.6736 |
Coulombic: | -4.66254 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 274.136 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.9 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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