Geometry & MOs

Info

ID:	39209
PubChem CID:	8139919
Reduced:	N2O2C20H27 (1)
Stoich.:	A2B2C20D27 (1)
Weight, g/mol:	420.0871
ΔH_f, kcal/mol:	-38.2
Dipole, Da:	3.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.002812
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(4-bromophenyl)methylsulfanyl]-N-[[2-[(dimethylamino)methyl]phenyl]methyl]propanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)OCC(=O)NCC2=CC=CC=C2C[NH+](C)C)C

DOS

IR

Vibrations