GBU
Summary
| Name: | (1S)-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol |
| Formula: | C18 H20 Cl N O2 |
| Formal charge: | 0 |
| Formula weight: | 317.81 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S})-6-chloranyl-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | JXMYTVOBSFOHAF-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCc2c(Cl)c(O)c(O)cc2[C@@H](C1)c3cccc(C)c3 |
| SMILES | CACTVS | 3.385 | CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c3cccc(C)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)[C@@H]2CN(CCc3c2cc(c(c3Cl)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cccc(c1)C2CN(CCc3c2cc(c(c3Cl)O)O)C |
