Geometry & MOs

Info

ID:	145125
PubChem CID:	53467604
Reduced:	O2N7H21C22 (1)
Stoich.:	A2B7C21D22 (1)
Weight, g/mol:	346.10842
ΔH_f, kcal/mol:	69.61
Dipole, Da:	4.89
IP(EA), eV:	-8.66(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(1,3-benzodioxol-5-yl)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]acetonitrile;hydrochloride

Drug info:

PubChemData

Smile

CN1C(=C(C=N1)C(=O)NCC2CC2)C(=O)NC3=NC4=NC(=CN4C=C3)C5=CC=CC=C5

DOS

IR

Vibrations