Geometry & MOs

Info

ID:	356715
PubChem CID:	127292196
Reduced:	O3N4C21H28 (1)
Stoich.:	A3B4C21D28 (1)
Weight, g/mol:	396.192818
ΔH_f, kcal/mol:	-97.44
Dipole, Da:	7.55
IP(EA), eV:	-8.32(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[1-(4-methylpiperazin-1-yl)propan-2-yl]urea

Drug info:

PubChemData

Smile

CCOC1=C(C=C2C(=C1)CC(O2)C)CNC(=O)N3CCCCC3C4=NC=CN4

DOS

IR

Vibrations