ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4696521

Chemical ID:

4696521

Name [?]:

5,8-dimethoxy-2-(3-pyridyl)quinoline

SMILES [?]:

COc1ccc(c2c1ccc(n2)c3cccnc3)OC

InChi [?]:

InChI=1/C16H14N2O2/c1-19-14-7-8-15(20-2)16-12(14)5-6-13(18-16)11-4-3-9-17-10-11/h3-10H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,15,14,9,10,4,5,16,18,13,8,11,3,6,7,17,12,2,19/rA:20nCOCCCCCCCCCNCCCCNCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s7d11;s11;s13;d14;s15;d16;d13s17;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₄N₂O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	6.50688
Area:	449.769
Solvation:	-4.73733
Coulombic:	-24.6156

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	266.295
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.73
LogP (Chemaxon):	2.4

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