G3C
Summary
| Name: | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol |
| Formula: | C16 H16 Cl N O3 |
| Formal charge: | 0 |
| Formula weight: | 305.756 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R})-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | TVURRHSHRRELCG-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)[C@H]2CNCCc3c(Cl)c(O)c(O)cc23 |
| SMILES | CACTVS | 3.385 | Oc1ccc(cc1)[CH]2CNCCc3c(Cl)c(O)c(O)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1[C@H]2CNCCc3c2cc(c(c3Cl)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2CNCCc3c2cc(c(c3Cl)O)O)O |
