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Chemical ID: 7123915
Chemical ID:
7123915
Name [?]:
methyl 4-hydroxy-2-oxo-4-(2-thienyl)but-3-enoate
SMILES [?]:
COC(=O)C(=O)C=C(c1cccs1)O
InChi [?]:
InChI=1/C9H8O4S/c1-13-9(12)7(11)5-6(10)8-3-2-4-14-8/h2-5,10H,1H3
InChi Info:
AuxInfo=1/0/N:1,11,10,12,7,8,5,9,3,14,6,4,2,13/rA:14nCOCOCOCCCCCCSO/rB:s1;s2;d3;s3;d5;s5;w7;s8;d9;s10;d11;s9s12;s8;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8O4S |
All Atoms: | 22 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.81709 |
Area: | 386.764 |
Solvation: | -3.852 |
Coulombic: | -44.8928 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 212.223 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.79 |
LogP (Chemaxon): | 0.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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