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Chemical ID: 4496002

Chemical ID:

4496002

Name [?]:

2-[2-(3,4-dimethoxyphenyl)-2-oxo-ethyl]sulfanyl-6-methyl-pyridine-3-carbonitrile

SMILES [?]:

Cc1ccc(c(n1)SCC(=O)c2ccc(c(c2)OC)OC)C#N

InChi [?]:

InChI=1/C17H16N2O3S/c1-11-4-5-13(9-18)17(19-11)23-10-14(20)12-6-7-15(21-2)16(8-12)22-3/h4-8H,10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,19,3,4,13,14,17,22,9,2,12,5,10,15,16,6,23,7,11,20,18,8/rA:23nCCCCCCNSCCOCCCCCCOCOCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s5;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	7.26385
Area:	545.756
Solvation:	-6.38004
Coulombic:	-29.8569

Bond Count [?]

All:	24
Single:	16
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	328.387
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.26
LogP (Chemaxon):	2.31

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