ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3990643

Chemical ID:

3990643

Name [?]:

2-(2-pyridyl)quinoline-4-carboxylic acid

SMILES [?]:

c1ccc2c(c1)c(cc(n2)c3ccccn3)C(=O)O

InChi [?]:

InChI=1/C15H10N2O2/c18-15(19)11-9-14(13-7-3-4-8-16-13)17-12-6-2-1-5-10(11)12/h1-9H,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,2,13,14,6,3,12,15,8,5,7,4,11,9,17,16,10,18,19/E:(18,19)/rA:19nCCCCCCCCCNCCCCCNCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;d12;s13;d14;d11s15;s7;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₀N₂O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.5643
Area:	425.688
Solvation:	-2.0779
Coulombic:	-39.7728

Bond Count [?]

All:	21
Single:	12
Double:	9
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	250.252
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.61
LogP (Chemaxon):	2.45

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