Geometry & MOs

Info

ID:	126248
PubChem CID:	50956745
Reduced:	ON2C9H10 (2)
Stoich.:	AB2C9D10 (2)
Weight, g/mol:	348.227374
ΔH_f, kcal/mol:	22.45
Dipole, Da:	3.69
IP(EA), eV:	-8.92(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[5-methyl-1-[2-(3-oxopiperazin-1-yl)ethyl]pyrazol-4-yl]methylamino]azepan-2-one

Drug info:

PubChemData

Smile

CCC1=NN(C(=C1C)NC(=O)CC2=CC(=NO2)C)C3=CC=CC=C3

DOS

IR

Vibrations