Geometry & MOs

Info

ID:	138527
PubChem CID:	52380218
Reduced:	ON5C25H36 (1)
Stoich.:	AB5C25D36 (1)
Weight, g/mol:	342.157957
ΔH_f, kcal/mol:	9.54
Dipole, Da:	6.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.139375
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methoxyanilino)butanamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C[NH+]2CCC(CC2)N3CCC(CC3)C(=O)NCCC4=NC=CN=C4

DOS

IR

Vibrations