Geometry & MOs

Info

ID:	418257
PubChem CID:	135104019
Reduced:	O2N3C21H29 (1)
Stoich.:	A2B3C21D29 (1)
Weight, g/mol:	336.161997
ΔH_f, kcal/mol:	-18.87
Dipole, Da:	3.67
IP(EA), eV:	-9.24(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one

Drug info:

PubChemData

Smile

C1CCC(CC1)C2=NOC(=C2)CN(CC3CCCO3)CC4=CC=CC=N4

DOS

IR

Vibrations