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Chemical ID: 6730287
Chemical ID:
6730287
Name [?]:
7-(1H-pyridin-2-yl)-8-(3-pyridyl)-7-aza-1-azoniabicyclo[3.3.0]octan-6-one
SMILES [?]:
c1cc[nH+]c(c1)N2C([NH+]3CCCC3C2=O)c4cccnc4
InChi [?]:
InChI=1/C16H16N4O/c21-16-13-6-4-10-19(13)15(12-5-3-8-17-11-12)20(16)14-7-1-2-9-18-14/h1-3,5,7-9,11,13,15H,4,6,10H2/p+2
InChi Info:
AuxInfo=1/1/N:1,2,18,11,17,12,6,19,3,10,21,16,13,5,8,14,20,4,9,7,15/rA:21cCCCN+CCNCN+CCCCCOCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s9s12;s7s13;d14;s8;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N4O+2 |
All Atoms: | 39 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | -82.3673 |
Area: | 441.047 |
Solvation: | -93.3935 |
Coulombic: | 56.0578 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 282.34 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.52 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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