Benzoic acid, 4-[[(2E)-1-oxo-2-nonene-4,6,8-triynyl]amino]-
PubChem CID: 11391382
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| Compound Synonyms | 799798-33-7, Benzoic acid, 4-[[(2E)-1-oxo-2-nonene-4,6,8-triynyl]amino]-, 2E-non-2-ene-4,6,8-triynoic acid p-aminobenzoic acid amide, CHEMBL525593, 4-[[(E)-non-2-en-4,6,8-triynoyl]amino]benzoic Acid, CHEBI:206144, DB-228984, (E)-4-(Nona-2-en-4,6,8-triynamido)benzoic acid |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[(E)-non-2-en-4,6,8-triynoyl]amino]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C16H9NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMNUDGJNLWIUAJ-BQYQJAHWSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.124 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.605 |
| Compound Name | Benzoic acid, 4-[[(2E)-1-oxo-2-nonene-4,6,8-triynyl]amino]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 263.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 263.058 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 263.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7657623999999994 |
| Inchi | InChI=1S/C16H9NO3/c1-2-3-4-5-6-7-8-15(18)17-14-11-9-13(10-12-14)16(19)20/h1,7-12H,(H,17,18)(H,19,20)/b8-7+ |
| Smiles | C#CC#CC#C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macropiper Excelsum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all