Phencomycin methyl ester
PubChem CID: 10756325
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| Compound Synonyms | Phencomycin methyl ester, Dimethyl Phenazine-1,6-dicarboxylate, SCHEMBL71209, BKKXRPZAWAUFKA-UHFFFAOYSA-, CHEBI:226965, InChI=1/C16H12N2O4/c1-21-15(19)9-5-3-7-11-13(9)17-12-8-4-6-10(14(12)18-11)16(20)22-2/h3-8H,1-2H3 |
|---|---|
| Topological Polar Surface Area | 78.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 402.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl phenazine-1,6-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H12N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKKXRPZAWAUFKA-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -0.308 |
| Rotatable Bond Count | 4.0 |
| Logd | -3.312 |
| Compound Name | Phencomycin methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.08 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.08 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.358057490909091 |
| Inchi | InChI=1S/C16H12N2O4/c1-21-15(19)9-5-3-7-11-13(9)17-12-8-4-6-10(14(12)18-11)16(20)22-2/h3-8H,1-2H3 |
| Smiles | COC(=O)C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Backhousia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Capraria Biflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mentha Timija (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Senecio Macrocephalus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Upuna Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients