ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6701017

Chemical ID:

6701017

Name [?]:

7-chloro-8-methyl-4-oxo-1H-quinoline-3-carboxylate

SMILES [?]:

Cc1c(ccc2c1[nH]cc(c2=O)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)/p-1

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:16nCCCCCCCNCCCOCOO-Cl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s6s10;d11;s10;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₇ClNO_3-
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-34.4423
Area:	383.618
Solvation:	-44.0328
Coulombic:	-19.7273

Bond Count [?]

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

Chemical Properties

Molecular Weight:	236.631
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.69
LogP (Chemaxon):	2.49

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