0JW
Summary
| Name: | (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile |
| Formula: | C10 H10 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 206.198 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-2-[(R)-amino(hydroxy)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enenitrile |
| OpenEye OEToolkits | 1.7.6 | (E)-2-[(R)-azanyl(oxidanyl)methyl]-3-[3,4-bis(oxidanyl)phenyl]prop-2-enenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#C/C(=C\c1cc(O)c(O)cc1)C(O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H10N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,10,13-15H,12H2/b7-3+/t10-/m1/s1 |
| InChIKey | InChI | 1.03 | WKXFZYHWQFFWHN-KFEJWOFMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@H](O)C(=C/c1ccc(O)c(O)c1)/C#N |
| SMILES | CACTVS | 3.370 | N[CH](O)C(=Cc1ccc(O)c(O)c1)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1/C=C(\C#N)/[C@H](N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(cc1C=C(C#N)C(N)O)O)O |
