Geometry & MOs

Info

ID:	333899
PubChem CID:	127252451
Reduced:	FON4C23H29 (1)
Stoich.:	ABC4D23E29 (1)
Weight, g/mol:	386.210661
ΔH_f, kcal/mol:	-26.11
Dipole, Da:	3.85
IP(EA), eV:	-8.58(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,8aR)-4-benzyl-1-(4-methylphthalazin-1-yl)-3,3a,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one

Drug info:

PubChemData

Smile

CN(C)C1=C(C=CC=N1)CN2CC[C@@H]3[C@H]2CCCC(=O)N3CC4=CC=C(C=C4)F

DOS

IR

Vibrations