Morphinan-4,5-epoxy-3,6-di-ol, 6-[7-nitrobenzofurazan-4-yl]amino-
PubChem CID: 543326
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| Compound Synonyms | SVELQXHKQUZWOU-UHFFFAOYSA-N, Morphinan-4,5-epoxy-3,6-di-ol, 6-[7-nitrobenzofurazan-4-yl]amino- |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(cyclopropylmethyl)-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C26H27N5O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVELQXHKQUZWOU-UHFFFAOYSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -4.758 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.409 |
| Compound Name | Morphinan-4,5-epoxy-3,6-di-ol, 6-[7-nitrobenzofurazan-4-yl]amino- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.196 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 505.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.865792200000001 |
| Inchi | InChI=1S/C26H27N5O6/c32-18-6-3-13-9-17-14-10-19(33)23(27-15-4-5-16(31(34)35)22-21(15)28-37-29-22)25-26(14,20(13)24(18)36-25)7-8-30(17)11-12-1-2-12/h3-6,12,14,17,19,23,25,27,32-33H,1-2,7-11H2 |
| Smiles | C1CC1CN2CCC34C5C2CC6=C3C(=C(C=C6)O)OC4C(C(C5)O)NC7=CC=C(C8=NON=C78)[N+](=O)[O-] |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients