Geometry & MOs

Info

ID:	145897
PubChem CID:	53608875
Reduced:	OSN4C12H12 (1)
Stoich.:	ABC4D12E12 (1)
Weight, g/mol:	400.283826
ΔH_f, kcal/mol:	61.21
Dipole, Da:	3.58
IP(EA), eV:	-8.84(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[(4-carbamoylphenyl)methyl]piperidin-4-yl]-N-propan-2-ylazepane-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CSC2=NC=NC3=C2C=CN3

DOS

IR

Vibrations