Geometry & MOs

Info

ID:	420983
PubChem CID:	135115158
Reduced:	SN2O5C17H20 (1)
Stoich.:	AB2C5D17E20 (1)
Weight, g/mol:	300.195011
ΔH_f, kcal/mol:	-137.23
Dipole, Da:	4.72
IP(EA), eV:	-9.89(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]ethyl]-1H-imidazol-2-one

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2O)C(=O)C3=CC(=CC=C3)S(=O)(=O)C

DOS

IR

Vibrations