Geometry & MOs

Info

ID:	369046
PubChem CID:	127331168
Reduced:	SO2N6C17H22 (1)
Stoich.:	AB2C6D17E22 (1)
Weight, g/mol:	320.196074
ΔH_f, kcal/mol:	-10.47
Dipole, Da:	4.0
IP(EA), eV:	-8.55(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

CN1C=C(C=N1)N2CCC(C2=O)NC(=O)N3CCC(CC3)C4=NC=CS4

DOS

IR

Vibrations