4-Nitrobenzoate
PubChem CID: 4419940
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| Compound Synonyms | 4-nitrobenzoate, 4NBZate, 7227-54-5, CHEBI:142863, DTXSID20403094, CHEMBL1762655, p-nitrophenylformate, SCHEMBL187708, DTXCID60353948, OTLNPYWUJOZPPA-UHFFFAOYSA-M, BDBM50340073, PD013381, A833662 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | [O-]C=O)cccccc6))[N+]=O)[O-] |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 185.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-nitrobenzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H4NO4- |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTLNPYWUJOZPPA-UHFFFAOYSA-M |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.755 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.214 |
| Synonyms | p-nitrobenzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)[O-], c[N+](=O)[O-] |
| Compound Name | 4-Nitrobenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 166.014 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 166.014 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 166.11 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7584943999999996 |
| Inchi | InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1 |
| Smiles | C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-] |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Lebbeck (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients