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Chemical ID: 6640977
Chemical ID:
6640977
Name [?]:
5-methyl-2-[2-(o-tolyl)vinyl]benzothiazole
SMILES [?]:
Cc1ccc2c(c1)nc(s2)C=Cc3ccccc3C
InChi [?]:
InChI=1/C17H15NS/c1-12-7-9-16-15(11-12)18-17(19-16)10-8-14-6-4-3-5-13(14)2/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,16,15,17,14,3,12,4,11,7,2,18,13,6,5,9,8,10/rA:19nCCCCCCCNCSCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79509 |
Area: | 440.114 |
Solvation: | -1.20775 |
Coulombic: | -9.37789 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 265.374 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.61 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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