Geometry & MOs

Info

ID:	42327
PubChem CID:	8149440
Reduced:	N4O4C21H26 (1)
Stoich.:	A4B4C21D26 (1)
Weight, g/mol:	331.204848
ΔH_f, kcal/mol:	-53.3
Dipole, Da:	11.32
IP(EA), eV:	-7.98(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-4-(4-methylphenyl)phthalazine

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])OC)NC2=CC=C(C=C2)N3CCCCC3

DOS

IR

Vibrations