Geometry & MOs

Info

ID:	126205
PubChem CID:	50955591
Reduced:	SO2N3C15H21 (1)
Stoich.:	AB2C3D15E21 (1)
Weight, g/mol:	353.221561
ΔH_f, kcal/mol:	-57.76
Dipole, Da:	1.16
IP(EA), eV:	-8.49(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(1-phenylethyl)-3-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)propanamide

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1)N=C(C=C2C)NCCS(=O)(=O)NC

DOS

IR

Vibrations