ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5148957

Chemical ID:

5148957

Name [?]:

6-methoxy-2-methyl-quinoline-4-carboxylic acid

SMILES [?]:

Cc1cc(c2cc(ccc2n1)OC)C(=O)O

InChi [?]:

InChI=1/C12H11NO3/c1-7-5-10(12(14)15)9-6-8(16-2)3-4-11(9)13-7/h3-6H,1-2H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,13,8,9,3,6,2,7,5,4,10,14,11,15,16,12/E:(14,15)/rA:16nCCCCCCCCCCNOCCOO/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;d2s10;s7;s12;s4;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.26601
Area:	379.444
Solvation:	-3.22011
Coulombic:	-38.9673

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	217.221
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.97
LogP (Chemaxon):	1.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value