Geometry & MOs

Info

ID:	195752
PubChem CID:	78731079
Reduced:	O2N5C22H31 (1)
Stoich.:	A2B5C22D31 (1)
Weight, g/mol:	391.250929
ΔH_f, kcal/mol:	-60.28
Dipole, Da:	6.33
IP(EA), eV:	-9.33(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

butyl-[2-(2-fluoroanilino)-2-oxoethyl]-[(4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCCCN(CC1NC2CCCCC2C(=O)N1)CC(=O)NC3=CC=C(C=C3)C#N

DOS

IR

Vibrations