Showing Metabocard for methotrexate (BASm0002391)
| Common Name | Methotrexate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C20H22N8O5 |
| Average Mass | 454.17130 |
| Monoisotopic Mass | Not Available |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | 60388-53-6 |
| SMILES | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 |
| InChI Identifier | InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) |
| InChI Key | FBOZXECLQNJBKD-UHFFFAOYSA-N |
| CHEBI ID | CHEBI:50681 |
| State | Not Available |
| Water Solubility | Not Available |
| logS | Not Available |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | Not Available |
| Hydrogen Donor Count | Not Available |
| Rotatable Bond Count | Not Available |
| Physiological Charge | Not Available |
| Formal Charge | Not Available |
| Polarizability | Not Available |