(1S)-1-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
PubChem CID: 5316828
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| Topological Polar Surface Area | 48.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-1-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H17N3O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMOSUFDFLANUFZ-IBGZPJMESA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -6.276 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.399 |
| Compound Name | (1S)-1-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 303.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.137 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 303.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.187971695652174 |
| Inchi | InChI=1S/C19H17N3O/c1-19-17-13(12-6-2-4-8-15(12)20-17)10-11-22(19)18(23)14-7-3-5-9-16(14)21-19/h2-9,20-21H,10-11H2,1H3/t19-/m0/s1 |
| Smiles | C[C@@]12C3=C(CCN1C(=O)C4=CC=CC=C4N2)C5=CC=CC=C5N3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients