Geometry & MOs

Info

ID:	366623
PubChem CID:	127320152
Reduced:	O2N4C17H32 (1)
Stoich.:	A2B4C17D32 (1)
Weight, g/mol:	393.139009
ΔH_f, kcal/mol:	-106.57
Dipole, Da:	2.89
IP(EA), eV:	-8.89(0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(azepan-1-yl)-N-[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NCCN1CCN(CC1)C(=O)C)N2CCCCCC2

DOS

IR

Vibrations