Structural Complex
Chemical ID: 6O5
IUPAC Name: 3-(furan-2-yl)propanoic acid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccoc1
InChI: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
InChI Key: YLQBMQCUIZJEEH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C7 H8 O3
Molecular weight: 140.137
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 3
Heavy Atoms: 10
Systematic name
Program Version Descriptor
ACDLabs 12.01 3-(furan-2-yl)propanoic acid
OpenEye OEToolkits 1.9.2 3-(furan-2-yl)propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c1c(occ1)CCC(O)=O
InChI InChI 1.03 InChI=1S/C7H8O3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2,(H,8,9)
InChIKey InChI 1.03 XLTJXJJMUFDQEZ-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)CCc1occc1
SMILES CACTVS 3.385 OC(=O)CCc1occc1
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 c1cc(oc1)CCC(=O)O
SMILES OpenEye OEToolkits 1.9.2 c1cc(oc1)CCC(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 70286
ZINC ZINC000000152318
SureChEMBL SCHEMBL236223
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