16-Hydroxy-17-methyl-18-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,19-heptaen-14-one
PubChem CID: 54714261
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| Topological Polar Surface Area | 65.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-hydroxy-17-methyl-18-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,19-heptaen-14-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | True |
| Molecular Formula | C19H16N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAYZAVAIQRMIJH-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 16-Hydroxy-17-methyl-18-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,19-heptaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.116 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 320.116 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5944576 |
| Inchi | InChI=1S/C19H16N2O3/c1-10-18(22)16-11(9-24-10)8-15-17-13(6-7-21(15)19(16)23)12-4-2-3-5-14(12)20-17/h2-5,8-10,20,22H,6-7H2,1H3 |
| Smiles | CC1C(=C2C(=CO1)C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients