3-[(7S)-5,13-dioxo-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepin-7-yl]propanamide
PubChem CID: 86287613
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(7S)-5,13-dioxo-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepin-7-yl]propanamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C19H16N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKXHEWJKXKMUKV-AWEZNQCLSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.545 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.346 |
| Compound Name | 3-[(7S)-5,13-dioxo-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepin-7-yl]propanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.122 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.178729015384616 |
| Inchi | InChI=1S/C19H16N4O3/c20-16(24)10-9-14-17-21-13-7-3-1-5-11(13)19(26)23(17)15-8-4-2-6-12(15)18(25)22-14/h1-8,14H,9-10H2,(H2,20,24)(H,22,25)/t14-/m0/s1 |
| Smiles | C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)N[C@H](C3=N2)CCC(=O)N |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients