ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4240284

Chemical ID:

4240284

Name [?]:

7-chloro-4-hydroxy-8-methyl-quinoline-3-carboxylic acid

SMILES [?]:

Cc1c(ccc2c1ncc(c2O)C(=O)O)Cl

InChi [?]:

InChI=1/C11H8ClNO3/c1-5-8(12)3-2-6-9(5)13-4-7(10(6)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,5,4,9,2,6,10,3,7,11,13,16,8,12,14,15/E:(15,16)/rA:16nCCCCCCCNCCCOCOOCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s11;s10;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈ClNO₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	6.8512
Area:	384.435
Solvation:	-2.75967
Coulombic:	-48.2097

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	237.639
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.38
LogP (Chemaxon):	1.67

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