Geometry & MOs

Info

ID:	368445
PubChem CID:	127328699
Reduced:	SO2N3C21H31 (1)
Stoich.:	AB2C3D21E31 (1)
Weight, g/mol:	389.213698
ΔH_f, kcal/mol:	-106.89
Dipole, Da:	4.4
IP(EA), eV:	-8.58(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-acetyl-N-[3-(cyclohexylsulfanylmethyl)phenyl]-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N1CCC(CC1)NC(=O)NC2=CC=CC(=C2)CSC3CCCCC3

DOS

IR

Vibrations