Geometry & MOs

Info

ID:	361818
PubChem CID:	127304724
Reduced:	NSO4C15H17 (1)
Stoich.:	ABC4D15E17 (1)
Weight, g/mol:	319.099063
ΔH_f, kcal/mol:	-124.29
Dipole, Da:	3.61
IP(EA), eV:	-9.39(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1,1-dioxo-1,4-thiazepan-4-yl)-(2-pyrazol-1-ylphenyl)methanone

Drug info:

PubChemData

Smile

CC1=C2C(=CC=C1)C=C(O2)C(=O)N3CCCS(=O)(=O)CC3

DOS

IR

Vibrations