Geometry & MOs

Info

ID:	30707
PubChem CID:	841751
Reduced:	ClNS2O3H12C14 (1)
Stoich.:	ABC2D3E12F14 (1)
Weight, g/mol:	303.219829
ΔH_f, kcal/mol:	-81.65
Dipole, Da:	1.17
IP(EA), eV:	-8.48(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-(azepan-1-yl)-2-(4-tert-butylphenoxy)propan-1-one

Drug info:

PubChemData

Smile

COC(=O)C1=C(SC2=C1CCC2)NC(=O)C3=CC=C(S3)Cl

DOS

IR

Vibrations