Geometry & MOs

Info

ID:	223713
PubChem CID:	85335465
Reduced:	S2N4O4C25H32 (1)
Stoich.:	A2B4C4D25E32 (1)
Weight, g/mol:	514.16919
ΔH_f, kcal/mol:	-126.91
Dipole, Da:	10.18
IP(EA), eV:	-8.95(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-aminoethyl)-N-[1-(5-benzyl-4-oxo-2,3,3a,6,7,7a-hexahydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propyl]-4-bromobenzamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)C(=O)C2CCC3CC(C(=O)NC3C2)C4=CSC(=N4)CS(=O)(=O)C5=CC=CC=C5

DOS

IR

Vibrations