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Chemical ID: 4279822
Chemical ID:
4279822
Name [?]:
1-(4-pyridyl)-3-(2-thienyl)prop-2-en-1-one
SMILES [?]:
c1cc(sc1)C=CC(=O)c2ccncc2
InChi [?]:
InChI=1/C12H9NOS/c14-12(10-5-7-13-8-6-10)4-3-11-2-1-9-15-11/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,7,11,15,12,14,5,10,3,8,13,9,4/E:(5,6)(7,8)/rA:15nCCCSCCCCOCCCNCC/rB:s1;d2;s3;d1s4;s3;w6;s7;d8;s8;s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9NOS |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.70158 |
Area: | 382.21 |
Solvation: | -2.85366 |
Coulombic: | -13.2953 |
Bond Count [?]
All: | 16 |
Single: | 9 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 215.272 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 1.62 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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