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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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