Geometry & MOs

Info

ID:	72397
PubChem CID:	48416129
Reduced:	N3O6C21H25 (1)
Stoich.:	A3B6C21D25 (1)
Weight, g/mol:	413.183838
ΔH_f, kcal/mol:	-153.35
Dipole, Da:	7.78
IP(EA), eV:	-8.8(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)methyl]-3-(4-ethoxyphenyl)propanoate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)CC(CNC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC)C(=O)OC

DOS

IR

Vibrations