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Chemical ID: 6533066
Chemical ID:
6533066
Name [?]:
2-[2-(p-tolyl)vinyl]benzothiazole
SMILES [?]:
Cc1ccc(cc1)C=Cc2nc3ccccc3s2
InChi [?]:
InChI=1/C16H13NS/c1-12-6-8-13(9-7-12)10-11-16-17-14-4-2-3-5-15(14)18-16/h2-11H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,3,7,4,6,8,9,2,5,12,17,10,11,18/E:(6,7)(8,9)/rA:18nCCCCCCCCCCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13NS |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.24245 |
Area: | 418.021 |
Solvation: | -1.20807 |
Coulombic: | -9.24042 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 251.347 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.18 |
LogP (Chemaxon): | 5.24 |
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 |
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