Geometry & MOs

Info

ID:	183642
PubChem CID:	77047159
Reduced:	ClNO3C16H18 (1)
Stoich.:	ABC3D16E18 (1)
Weight, g/mol:	293.108565
ΔH_f, kcal/mol:	-114.75
Dipole, Da:	5.89
IP(EA), eV:	-9.75(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(5-methylthiophen-2-yl)prop-2-enoyl]azepane-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CCC(N(CC1)C(=O)C=CC2=CC(=CC=C2)Cl)C(=O)O

DOS

IR

Vibrations