18,19-Dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
PubChem CID: 23250595
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 18,19-dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H13N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRSXYIFCRMRNRJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -4.603 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.667 |
| Compound Name | 18,19-Dihydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 319.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.096 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 319.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4720173333333335 |
| Inchi | InChI=1S/C18H13N3O3/c22-13-6-5-11-14(16(13)23)20-17-15-10(7-8-21(17)18(11)24)9-3-1-2-4-12(9)19-15/h1-6,19,22-23H,7-8H2 |
| Smiles | C1CN2C(=NC3=C(C2=O)C=CC(=C3O)O)C4=C1C5=CC=CC=C5N4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Pachycarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Source_db:cmaup_ingredients