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Chemical ID: 5219331
Chemical ID:
5219331
Name [?]:
4-[1-(benzothiophen-3-ylmethylene)propyl]pyridine
SMILES [?]:
CCC(=Cc1csc2c1cccc2)c3ccncc3
InChi [?]:
InChI=1/C17H15NS/c1-2-13(14-7-9-18-10-8-14)11-15-12-19-17-6-4-3-5-16(15)17/h3-12H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,12,10,13,15,19,16,18,4,6,3,14,5,9,8,17,7/E:(7,8)(9,10)/rA:19nCCCCCCSCCCCCCCCCNCC/rB:s1;s2;w3;s4;d5;s6;s7;s5s8;d9;s10;d11;d8s12;s3;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NS |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.74336 |
Area: | 455.187 |
Solvation: | -1.63633 |
Coulombic: | -8.01179 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 265.374 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.7 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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