Geometry & MOs

Info

ID:	370123
PubChem CID:	127337494
Reduced:	ON5C23H33 (1)
Stoich.:	AB5C23D33 (1)
Weight, g/mol:	391.22712
ΔH_f, kcal/mol:	-14.59
Dipole, Da:	4.85
IP(EA), eV:	-8.86(0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(oxan-4-ylmethyl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CCC1=NC=CN1C2CCCN(C2)C(=O)NC3CCN(C3)C(C)C4=CC=CC=C4

DOS

IR

Vibrations