Geometry & MOs

Info

ID:	175495
PubChem CID:	75910910
Reduced:	ON2C21H31 (1)
Stoich.:	AB2C21D31 (1)
Weight, g/mol:	326.235814
ΔH_f, kcal/mol:	0.27
Dipole, Da:	4.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752653
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one

Drug info:

PubChemData

Smile

C1CCC(CC1)C[NH+]2CCCN(CC2)C(=O)C=CC3=CC=CC=C3

DOS

IR

Vibrations