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4-Coumarate

PubChem CID: 54708745

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Compound Synonyms trans-4-coumarate, 4-coumarate, p-coumarate, (2E)-3-(4-hydroxyphenyl)acrylate, ZINC00039811, trans-p-coumarate, 3-(4-hydroxyphenyl)acrylate, (E)-4-coumarate, 4-hydroxycinnamate anion, CHEBI:12876, CHEBI:32373, 3-(4-hydroxyphenyl)prop-2-enoate, (2E)-3-(4-hydroxyphenyl)prop-2-enoate, Q27104208, Q27108958
Topological Polar Surface Area 60.4
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 12.0
Isotope Atom Count 0.0
Molecular Complexity 178.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 4-[(E)-2-carboxyethenyl]phenolate
Prediction Hob 1.0
Xlogp 2.1
Molecular Formula C9H7O3-
Prediction Swissadme 0.0
Inchi Key NGSWKAQJJWESNS-ZZXKWVIFSA-M
Fcsp3 0.0
Logs -1.75
Rotatable Bond Count 2.0
Logd 3.32
Compound Name 4-Coumarate
Prediction Hob Swissadme 0.0
Exact Mass 163.04
Formal Charge -1.0
Monoisotopic Mass 163.04
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 163.15
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -2.0093423999999995
Inchi InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+
Smiles C1=CC(=CC=C1/C=C/C(=O)O)[O-]
Nring 3.0
Defined Bond Stereocenter Count 1.0