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Chemical ID: 4777018
Chemical ID:
4777018
Name [?]:
4-oxo-4-(2-thienylmethylamino)but-2-enoic acid
SMILES [?]:
c1cc(sc1)CNC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C9H9NO3S/c11-8(3-4-9(12)13)10-6-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,10,11,5,6,3,8,12,7,9,13,14,4/E:(12,13)/rA:14nCCCSCCNCOCCCOO/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;w10;s11;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NO3S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.15656 |
Area: | 389.611 |
Solvation: | -3.58372 |
Coulombic: | -47.0426 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 211.239 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.15 |
LogP (Chemaxon): | 0.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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