Geometry & MOs

Info

ID:	370127
PubChem CID:	127337498
Reduced:	FO2N4C21H27 (1)
Stoich.:	AB2C4D21E27 (1)
Weight, g/mol:	399.207053
ΔH_f, kcal/mol:	-94.17
Dipole, Da:	6.86
IP(EA), eV:	-8.82(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-1-(1-pyridazin-3-ylpiperidin-3-yl)urea

Drug info:

PubChemData

Smile

CCC1=NC=CN1C2CCCN(C2)C(=O)NC3CCCOC4=C3C=C(C=C4)F

DOS

IR

Vibrations