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Chemical ID: 4729866

Chemical ID:

4729866

Name [?]:

7-oxido-8-(3-pyridyl)-2,9-diaza-7-azoniabicyclo[4.3.0]nona-1,3,5,7-tetraene

SMILES [?]:

c1cc(cnc1)c2[nH]c3c([n+]2[O-])cccn3

InChi [?]:

InChI=1/C11H8N4O/c16-15-9-4-2-6-13-10(9)14-11(15)8-3-1-5-12-7-8/h1-7H,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,14,2,13,6,15,4,3,10,9,7,5,16,8,11,12/CRV:15.5/rA:16nCCCCNCCNCCN+O-CCCN/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;d7s10;s11;d10;s13;d14;d9s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈N₄O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.074926
Area:	373.325
Solvation:	-9.40805
Coulombic:	-37.6785

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	212.208
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	0.72
LogP (Chemaxon):	0.37

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value