7C0
Summary
| Name: | (1S)-6-amino-1-(3-chlorophenyl)hexyl hydrogen carbonate |
| Formula: | C13 H18 Cl N O3 |
| Formal charge: | 0 |
| Formula weight: | 271.74 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S)-6-amino-1-(3-chlorophenyl)hexyl hydrogen carbonate |
| OpenEye OEToolkits | 2.0.6 | [(1~{S})-6-azanyl-1-(3-chlorophenyl)hexyl] hydrogen carbonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(CCCCCN)c1cc(ccc1)Cl)O |
| InChI | InChI | 1.03 | InChI=1S/C13H18ClNO3/c14-11-6-4-5-10(9-11)12(18-13(16)17)7-2-1-3-8-15/h4-6,9,12H,1-3,7-8,15H2,(H,16,17)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | DQQXROXESDJIDM-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCCC[C@H](OC(O)=O)c1cccc(Cl)c1 |
| SMILES | CACTVS | 3.385 | NCCCCC[CH](OC(O)=O)c1cccc(Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)[C@H](CCCCCN)OC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)Cl)C(CCCCCN)OC(=O)O |
