ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6721791

Chemical ID:

6721791

Name [?]:

2-(m-tolylmethylsulfanyl)pyridine-3-carboxylate

SMILES [?]:

Cc1cccc(c1)CSc2c(cccn2)C(=O)[O-]

InChi [?]:

InChI=1/C14H13NO2S/c1-10-4-2-5-11(8-10)9-18-13-12(14(16)17)6-3-7-15-13/h2-8H,9H2,1H3,(H,16,17)/p-1

InChi Info:

AuxInfo=1/1/N:1,4,13,3,5,12,14,7,8,2,6,11,10,16,15,17,18,9/E:(16,17)/rA:18nCCCCCCCCSCCCCCNCOO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s11;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂NO₂S-
All Atoms:	30
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-32.1919
Area:	443.441
Solvation:	-43.2779
Coulombic:	-6.54336

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	258.317
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.62
LogP (Chemaxon):	3.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value