Geometry & MOs

Info

ID:

172753

PubChem CID:

75548083

Reduced:

O4N5C25H35 (1)

Stoich.:

A4B5C25D35 (1)

Weight, g/mol:

507.264568

ΔHf, kcal/mol:

-150.78

Dipole, Da:

2.75

IP(EA), eV:

 -9.21(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-benzyl-N-butan-2-yl-2-[(4-fluorophenyl)methyl]-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)CC(=O)C4=CC=CC=C4)N(C2=O)C(C)C

DOS

IR

Vibrations