Geometry & MOs

Info

ID:	23530
PubChem CID:	604360
Reduced:	NOC10H13 (2)
Stoich.:	ABC10D13 (2)
Weight, g/mol:	326.199428
ΔH_f, kcal/mol:	-87.66
Dipole, Da:	3.69
IP(EA), eV:	-9.42(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(cyclohexanecarbonyl)-1,2,4,7,8,12b-hexahydro-[1,4]diazepino[7,1-a]isoquinolin-5-one

Drug info:

PubChemData

Smile

C1CCC(CC1)C(=O)N2CCC3C4=CC=CC=C4CCN3C(=O)C2

DOS

IR

Vibrations