ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5147424

Chemical ID:

5147424

Name [?]:

7-chloro-2-(5-chloro-2-thienyl)-8-methyl-quinoline-4-carboxylic acid

SMILES [?]:

Cc1c(ccc2c1nc(cc2C(=O)O)c3ccc(s3)Cl)Cl

InChi [?]:

InChI=1/C15H9Cl2NO2S/c1-7-10(16)3-2-8-9(15(19)20)6-11(18-14(7)8)12-4-5-13(17)21-12/h2-6H,1H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,5,4,16,17,10,2,6,11,3,9,15,18,7,12,21,20,8,13,14,19/E:(19,20)/rA:21nCCCCCCCNCCCCOOCCCCSClCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s9;s6d10;s11;d12;s12;s9;d15;s16;d17;s15s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₉Cl₂NO₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9906
Area:	506.193
Solvation:	-1.66423
Coulombic:	-35.4756

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	338.209
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.89
LogP (Chemaxon):	4.58

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value