Geometry & MOs

Info

ID:	139408
PubChem CID:	52524483
Reduced:	O2N3C22H34 (1)
Stoich.:	A2B3C22D34 (1)
Weight, g/mol:	361.216555
ΔH_f, kcal/mol:	-82.13
Dipole, Da:	2.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.126221
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R)-3-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCC(=O)N1CCC[C@H](C1)C(=O)NC[C@H]2CCC[NH+](C2)CC3=CC=CC=C3

DOS

IR

Vibrations