Geometry & MOs

Info

ID:	307163
PubChem CID:	125275554
Reduced:	NO12C36H45 (1)
Stoich.:	AB12C36D45 (1)
Weight, g/mol:	244.121178
ΔH_f, kcal/mol:	-457.27
Dipole, Da:	6.18
IP(EA), eV:	-8.52(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-5-[(4-hydroxyphenyl)methyl]-2-propan-2-yl-2H-pyrazin-3-one

Drug info:

Smile

C[C@H]1/C=C\C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C\[C@H]([C@@H]([C@@H]([C@H]([C@H]([C@H]([C@H]1O)C)O)C)O)C)OC)C)C)O)O)C=O)\C

DOS

IR

Vibrations