2-(2-Methylpropoxycarbonylamino)benzoic acid
PubChem CID: 28378102
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| Compound Synonyms | SCHEMBL20302610, AKOS000204286 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Anthranillic acid derivatives |
| Deep Smiles | CCCOC=O)Ncccccc6C=O)O))))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylcarbamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-methylpropoxycarbonylamino)benzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H15NO4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | QKDQZHYWOFDFOC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-(isobutoxycarbonyl) benzoic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cNC(=O)OC |
| Compound Name | 2-(2-Methylpropoxycarbonylamino)benzoic acid |
| Exact Mass | 237.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.1 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.25 |
| 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 |
| Inchi | InChI=1S/C12H15NO4/c1-8(2)7-17-12(16)13-10-6-4-3-5-9(10)11(14)15/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15) |
| Smiles | CC(C)COC(=O)NC1=CC=CC=C1C(=O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Adansonia Digitata (Plant) Rel Props:Reference:https://doi.org/10.1016/j.lwt.2018.03.014