cis-4-Coumarate
PubChem CID: 54729371
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| Compound Synonyms | cis-4-coumarate, cis-4-coumarate anion, (Z)-p-hydroxycinnamate, cis-4-coumarate(1-), (Z)-4-hydroxycinnamate, (2Z)-3-(4-hydroxyphenyl)acrylate, CHEBI:58152, cis-p-Coumarate, (2Z)-3-(4-hydroxyphenyl)prop-2-enoate, Q27125406 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC=O)/C=Ccccccc6))[O-] |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cinnamic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 178.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(Z)-2-carboxyethenyl]phenolate |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H7O3- |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NGSWKAQJJWESNS-UTCJRWHESA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cis-p-coumarate |
| Esol Class | Soluble |
| Functional Groups | c/C=CC(=O)O, c[O-] |
| Compound Name | cis-4-Coumarate |
| Exact Mass | 163.04 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 163.04 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 163.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| 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-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15270576