Geometry & MOs

Info

ID:	297879
PubChem CID:	117636301
Reduced:	ClN2C21H45 (1)
Stoich.:	AB2C21D45 (1)
Weight, g/mol:	420.104539
ΔH_f, kcal/mol:	-9.91
Dipole, Da:	53.73
IP(EA), eV:	-5.16(-2.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-oxo-3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phthalazin-1-yl]methylcarbamic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCC[N+](C)(C)C(CC)NCC(=C)C.[Cl-]

DOS

IR

Vibrations