Geometry & MOs

Info

ID:	79545
PubChem CID:	49829441
Reduced:	SN4O5C21H24 (1)
Stoich.:	AB4C5D21E24 (1)
Weight, g/mol:	428.135264
ΔH_f, kcal/mol:	-162.15
Dipole, Da:	7.67
IP(EA), eV:	-8.87(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ium-4-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)CN2C(=O)[C@@](NC2=O)(C)C3=CC=CC=C3)S(=O)(=O)N(C)C

DOS

IR

Vibrations