Geometry & MOs

Info

ID:	29231
PubChem CID:	832453
Reduced:	ClN2O3H17C18 (1)
Stoich.:	AB2C3D17E18 (1)
Weight, g/mol:	337.053942
ΔH_f, kcal/mol:	-36.8
Dipole, Da:	3.37
IP(EA), eV:	-8.95(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]thiophene-2-carboxamide

Drug info:

PubChemData

Smile

C=CCC1=C(C(=CC=C1)C=NNC(=O)COC2=CC=C(C=C2)Cl)O

DOS

IR

Vibrations