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Chemical ID: 4773158
Chemical ID:
4773158
Name [?]:
2-(p-tolylsulfanyl)-3-pyrrol-1-yl-pyridine
SMILES [?]:
Cc1ccc(cc1)Sc2c(cccn2)n3cccc3
InChi [?]:
InChI=1/C16H14N2S/c1-13-6-8-14(9-7-13)19-16-15(5-4-10-17-16)18-11-2-3-12-18/h2-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,17,18,12,11,3,7,4,6,13,16,19,2,5,10,9,14,15,8/E:(2,3)(6,7)(8,9)(11,12)/rA:19nCCCCCCCSCCCCCNNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s10;s15;d16;s17;s15d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46699 |
Area: | 451.081 |
Solvation: | -1.81003 |
Coulombic: | -13.3367 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 266.362 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.16 |
LogP (Chemaxon): | 5.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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