Chemical ID: 6702575

Cc1cc([nH+]c(c1C#N)SCC(=O)c2ccc3c(c2)OCO3)C
Chemical ID:
6702575
Name [?]:
2-(2-benzo[1,3]dioxol-5-yl-2-oxo-ethyl)sulfanyl-4,6-dimethyl-1H-pyridine-3-carbonitrile
SMILES [?]:
Cc1cc([nH+]c(c1C#N)SCC(=O)c2ccc3c(c2)OCO3)C
InChi [?]:
InChI=1/C17H14N2O3S/c1-10-5-11(2)19-17(13(10)7-18)23-8-14(20)12-3-4-15-16(6-12)22-9-21-15/h3-6H,8-9H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,23,15,16,3,19,8,11,21,2,4,14,7,12,17,18,6,9,5,13,22,20,10/rA:23nCCCCN+CCCNSCCOCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;t8;s6;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15N2O3S+
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-25.2399
Area:531.052
Solvation:-38.5161
Coulombic:-12.0713
Bond Count [?]
All:25
Single:17
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:327.379
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.89
LogP (Chemaxon):2.97

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Descriptor Annotations

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