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Chemical ID: 6704102
Chemical ID:
6704102
Name [?]:
2-(1-aza-7-azoniabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)propan-2-ol
SMILES [?]:
CC(C)(c1cn2ccccc2[nH+]1)O
InChi [?]:
InChI=1/C10H12N2O/c1-10(2,13)8-7-12-6-4-3-5-9(12)11-8/h3-7,13H,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,9,8,10,7,5,4,11,2,12,6,13/E:(1,2)/rA:13nCCCCCNCCCCCN+O/rB:s1;s2;s2;d4;s5;s6;d7;s8;d9;s6s10;s4d11;s2;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13N2O+ |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.9421 |
Area: | 337.434 |
Solvation: | -29.3779 |
Coulombic: | -21.4717 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 177.223 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 0.98 |
LogP (Chemaxon): | 1.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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