4V0
Summary
| Name: | 3-(3H-azepin-5-yl)-L-alanine |
| Formula: | C9 H12 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 180.204 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(3H-azepin-5-yl)-L-alanine |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-azanyl-3-(3H-azepin-5-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC(C(=O)O)CC1=CCC=NC=C1 |
| InChI | InChI | 1.03 | InChI=1S/C9H12N2O2/c10-8(9(12)13)6-7-2-1-4-11-5-3-7/h2-5,8H,1,6,10H2,(H,12,13)/t8-/m0/s1 |
| InChIKey | InChI | 1.03 | UDFHRGHCEQBZDX-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CC1=CCC=NC=C1)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CC1=CCC=NC=C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1C=C(C=CN=C1)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1C=C(C=CN=C1)CC(C(=O)O)N |
