KRT

(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid

Created:2019-06-19
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count23
Chiral Atom Count0
Bond Count23
Aromatic Bond Count6
2D diagram of KRT

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Chemical Component Summary

Name(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
Systematic Name (OpenEye OEToolkits)(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic acid
FormulaC9 H9 B O4
Molecular Weight191.976
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385OB(O)c1cccc(C=CC(O)=O)c1
SMILESOpenEye OEToolkits2.0.7B(c1cccc(c1)C=CC(=O)O)(O)O
Canonical SMILESCACTVS3.385 OB(O)c1cccc(/C=C/C(O)=O)c1
Canonical SMILESOpenEye OEToolkits2.0.7 B(c1cccc(c1)/C=C/C(=O)O)(O)O
InChIInChI1.03 InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+
InChIKeyInChI1.03 QCHIEOGZUMAQKI-SNAWJCMRSA-N

Related Resource References

Resource NameReference
PubChem 5844876
ChEMBL CHEMBL140747