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Chemical ID: 4717515
Chemical ID:
4717515
Name [?]:
4-nitrido-3-(2-thienyl)but-2-enoate
SMILES [?]:
c1cc(sc1)C(=CC(=O)[O-])C#N
InChi [?]:
InChI=1/C8H5NO2S/c9-5-6(4-8(10)11)7-2-1-3-12-7/h1-4H,(H,10,11)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,5,7,11,6,3,8,12,9,10,4/E:(10,11)/rA:12nCCCSCCCCOO-CN/rB:s1;d2;s3;d1s4;s3;w6;s7;d8;s8;s6;t11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H4NO2S- |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.7355 |
Area: | 338.917 |
Solvation: | -42.2084 |
Coulombic: | -5.1696 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 178.189 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.09 |
LogP (Chemaxon): | 1.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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