Geometry & MOs

Info

ID:	39911
PubChem CID:	8143191
Reduced:	O3N5C19H28 (1)
Stoich.:	A3B5C19D28 (1)
Weight, g/mol:	388.234865
ΔH_f, kcal/mol:	-79.24
Dipole, Da:	6.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762160
Charge, e:	1

Chem-info

IUPAC name:

butyl-[2-(butylcarbamoylamino)-2-oxoethyl]-[(4-oxo-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations