Geometry & MOs

Info

ID:	39912
PubChem CID:	8143194
Reduced:	O3N5C20H30 (1)
Stoich.:	A3B5C20D30 (1)
Weight, g/mol:	387.22704
ΔH_f, kcal/mol:	-97.5
Dipole, Da:	12.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765383
Charge, e:	0

Chem-info

IUPAC name:

N-(butylcarbamoyl)-2-[butyl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]acetamide

Drug info:

PubChemData

Smile

CCCCNC(=O)NC(=O)C[NH+](CCCC)CC1=NC(=O)C2=CC=CC=C2N1

DOS

IR

Vibrations