11-[(3S)-3-amino-3-carboxypropanoyl]-5-hydroxy-1-oxo-4,12-dihydropyrido[3,2-a]phenoxazine-3-carboxylic acid
PubChem CID: 102456720
Connections displayed (default: 10).
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 11-[(3S)-3-amino-3-carboxypropanoyl]-5-hydroxy-1-oxo-4,12-dihydropyrido[3,2-a]phenoxazine-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C20H15N3O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSRZQBTZCCBWOL-QMMMGPOBSA-N |
| Fcsp3 | 0.1 |
| Logs | -4.939 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.137 |
| Compound Name | 11-[(3S)-3-amino-3-carboxypropanoyl]-5-hydroxy-1-oxo-4,12-dihydropyrido[3,2-a]phenoxazine-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.086 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.086 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 425.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5904240838709685 |
| Inchi | InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/t8-/m0/s1 |
| Smiles | C1=CC(=C2C(=C1)OC3=C(N2)C4=C(C(=C3)O)NC(=CC4=O)C(=O)O)C(=O)C[C@@H](C(=O)O)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients