ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6633616

Chemical ID:

6633616

Name [?]:

2-(4-formyl-2-pyridyl)pyridine-4-carbaldehyde

SMILES [?]:

c1cnc(cc1C=O)c2cc(ccn2)C=O

InChi [?]:

InChI=1/C12H8N2O2/c15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14-12/h1-8H

InChi Info:

AuxInfo=1/0/N:1,12,2,13,5,10,7,15,6,11,4,9,3,14,8,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:16nCCNCCCCOCCCCCNCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s4;s9;d10;s11;d12;d9s13;s11;d15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₈N₂O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	5.85127
Area:	398.832
Solvation:	-4.11952
Coulombic:	-23.548

Bond Count [?]

All:	17
Single:	9
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	212.204
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	1.03
LogP (Chemaxon):	1.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value