Geometry & MOs

Info

ID:	244309
PubChem CID:	99333768
Reduced:	OS2N5C22H25 (1)
Stoich.:	AB2C5D22E25 (1)
Weight, g/mol:	459.22704
ΔH_f, kcal/mol:	63.49
Dipole, Da:	8.55
IP(EA), eV:	-8.76(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)benzamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1S[C@@H](C)C(=O)NC2=CC=CC(=C2)CSC3=CC=CC=N3)C4CC4

DOS

IR

Vibrations