Geometry & MOs

Info

ID:	423313
PubChem CID:	135119299
Reduced:	NO4C20H29 (1)
Stoich.:	AB4C20D29 (1)
Weight, g/mol:	348.161997
ΔH_f, kcal/mol:	-182.03
Dipole, Da:	7.11
IP(EA), eV:	-9.14(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methylsulfonyl-4-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1,4-diazepane

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)N1CCC2(CC1)C3=C(CCO2)C=CC=C3OC)O

DOS

IR

Vibrations