Geometry & MOs

Info

ID:	314927
PubChem CID:	126623977
Reduced:	FO4N5C21H22 (1)
Stoich.:	AB4C5D21E22 (1)
Weight, g/mol:	412.125692
ΔH_f, kcal/mol:	-139.79
Dipole, Da:	3.84
IP(EA), eV:	-9.18(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(C)O)CC(=O)N4C[C@@H](C[C@H]4C(=O)O)F

DOS

IR

Vibrations