Geometry & MOs

Info

ID:	172757
PubChem CID:	75548156
Reduced:	O3N5C16H27 (1)
Stoich.:	A3B5C16D27 (1)
Weight, g/mol:	526.326754
ΔH_f, kcal/mol:	-130.81
Dipole, Da:	5.21
IP(EA), eV:	-9.52(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butan-2-yl-2-[2-(2-ethylanilino)-2-oxoethyl]-4-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CCC(C)NC(=O)C1CCC2C(C1)N3C(NN(C3=O)C)N(C2=O)C

DOS

IR

Vibrations