MolName : (1R,9S,11S,13S,14S)-14-hydroxy-4-phenyl-12-oxa-2,4,6-triazatetracyclo[7.5.0.02,6.011,13]tetradecane-3,5,10-trione |
MolecularFormula : C16H15N3O5 |
Smiles : O[C@H]([C@@H]1O[C@@H]1C([C@H]1CC2)=O)[C@@H]1N(C(N1c3ccccc3)=O)N2C1=O |
InChI : InChI=1S/C16H15N3O5/c20-11-9-6-7-17-15(22)18(8-4-2-1-3-5-8)16(23)19(17)10(9)12(21)14-13(11)24-14/h1-5,9-10,12-14,21H,6-7H2/t9-,10+,12+,13+,14-/m0/s1 |
InChIK : PYUSHHHGMCBLKG-HNTFPEDGSA-N |
TotalMolweight : 329.311 |
Molweight : 329.311 |
MonoisotopicMass : 329.101172 |
CLogP : -1.0745 |
CLogS : -2.948 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 217.43 |
Relative PSA : 0.37033 |
PolarSurfaceArea : 93.69 |
Druglikeness : 4.8631 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : oxiran/aziridine |
Shape Index : 0.45833 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 5 |
Rotatable Bond : 1 |
Rings Closures : 5 |
Small Rings : 6 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : this enantiomer |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |