Allophanic acid
PubChem CID: 150833
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| Compound Synonyms | Allophanic acid, 625-78-5, Allophanate, carbamoylcarbamic acid, Carbamic acid, (aminocarbonyl)-, urea-1-carboxylic acid, (aminocarbonyl)carbamic acid, UNII-0W5I7B2C2H, 0W5I7B2C2H, UREA, CARBOXY-, UREACARBOXYLIC ACID, CHEBI:9889, DTXSID20211550, CARBAMIC ACID, N-(AMINOCARBONYL)-, Allophansaure, thiophanate-methyl TP, SCHEMBL22493, SCHEMBL11417065, DTXCID50134041, AKOS006340981, NS00006973, C01010, Q4062671 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 92.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | NC=O)NC=O)O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organic carbonic acids and derivatives |
| Classyfire Subclass | Ureas |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 99.1 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | carbamoylcarbamic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C2H4N2O3 |
| Inchi Key | AVWRKZWQTYIKIY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | allophanic acid |
| Esol Class | Very soluble |
| Functional Groups | NC(=O)NC(=O)O |
| Compound Name | Allophanic acid |
| Exact Mass | 104.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 104.022 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 104.07 |
| 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/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5) |
| Smiles | C(=O)(N)NC(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Echinops Echinatus (Plant) Rel Props:Reference:ISBN:9788185042138