Structural Complex
Chemical ID: PJL
IUPAC Name: (3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid
Formal Charge: 0
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: C6 H7 N O4
Molecular weight: 157.124
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 4
Heavy Atoms: 11
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.6 (3~{E})-3-[(~{E})-3-oxidanylprop-2-enoyl]iminopropanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C6H7NO4/c8-4-2-5(9)7-3-1-6(10)11/h2-4,8H,1H2,(H,10,11)/b4-2+,7-3+
InChIKey InChI 1.03 FVWUPCWGBLBUEE-JKEDICHKSA-N
SMILES_CANONICAL CACTVS 3.385 O\C=C\C(=O)N=CCC(O)=O
SMILES CACTVS 3.385 OC=CC(=O)N=CCC(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 C(/C=N/C(=O)/C=C/O)C(=O)O
SMILES OpenEye OEToolkits 2.0.6 C(C=NC(=O)C=CO)C(=O)O
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