Geometry & MOs

Info

ID:	347210
PubChem CID:	127271751
Reduced:	SO3N5C18H25 (1)
Stoich.:	AB3C5D18E25 (1)
Weight, g/mol:	391.237211
ΔH_f, kcal/mol:	-69.79
Dipole, Da:	9.77
IP(EA), eV:	-9.5(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(3-cyclohexyl-1-methylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=NC(=CN1C)S(=O)(=O)NCC(=O)N2CCCCCC2C3=CC=NC=C3

DOS

IR

Vibrations