Chemical ID: 6730286

c1cc[nH+]c(c1)N2C([NH+]3CCCC3C2=O)c4ccc[nH+]c4
Chemical ID:
6730286
Name [?]:
7-(1H-pyridin-2-yl)-8-(1H-pyridin-5-yl)-7-aza-1-azoniabicyclo[3.3.0]octan-6-one
SMILES [?]:
c1cc[nH+]c(c1)N2C([NH+]3CCCC3C2=O)c4ccc[nH+]c4
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+3
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+CCCCCOCCCCN+C/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:C16H19N4O+3
All Atoms:40
Heavy Atoms:21
Chiral Atoms:3
ZAP Information [?]
Total:-177.021
Area:441.047
Solvation:-188.047
Coulombic:137.269
Bond Count [?]
All:24
Single:17
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:283.348
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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