(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-12-carboxylic acid
PubChem CID: 102505742
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 76.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-12-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H17N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSOXJKJJXRDDNM-DAFXYXGESA-N |
| Fcsp3 | 0.2 |
| Logs | -4.447 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.019 |
| Compound Name | (1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaene-12-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 347.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.127 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.074541876923078 |
| Inchi | InChI=1S/C20H17N3O3/c1-22-15-9-5-3-7-12(15)19(24)23-16(20(25)26)10-13-11-6-2-4-8-14(11)21-17(13)18(22)23/h2-9,16,18,21H,10H2,1H3,(H,25,26)/t16?,18-/m0/s1 |
| Smiles | CN1[C@@H]2C3=C(CC(N2C(=O)C4=CC=CC=C41)C(=O)O)C5=CC=CC=C5N3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients