Geometry & MOs

Info

ID:	314924
PubChem CID:	126623973
Reduced:	NO4C16H19 (1)
Stoich.:	AB4C16D19 (1)
Weight, g/mol:	412.125692
ΔH_f, kcal/mol:	-151.33
Dipole, Da:	4.28
IP(EA), eV:	-8.66(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[3-(1-benzothiophen-3-yl)-2-fluorophenyl]carbamoyl]azepane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)C1=C2C=C(C=CN2C(=C1)C(=O)OC(C)(C)C)OC

DOS

IR

Vibrations