Geometry & MOs

Info

ID:	187676
PubChem CID:	77607780
Reduced:	N3O6C13H21 (1)
Stoich.:	A3B6C13D21 (1)
Weight, g/mol:	413.161853
ΔH_f, kcal/mol:	-265.0
Dipole, Da:	5.45
IP(EA), eV:	-9.61(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-[(4-chlorophenyl)methyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-phthalazin-6-yl]-3-pyridin-3-ylurea

Drug info:

PubChemData

Smile

C1CN(C(=O)C1NC(=O)O)C(CCO)C(=O)N2CCOCC2

DOS

IR

Vibrations