Geometry & MOs

Info

ID:	39387
PubChem CID:	8140597
Reduced:	O2N3C20H24 (1)
Stoich.:	A2B3C20D24 (1)
Weight, g/mol:	399.198048
ΔH_f, kcal/mol:	5.86
Dipole, Da:	5.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998234
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCC1=CC=CC=C1C[NH+](C)C)OC2=CC=C(C=C2)C#N

DOS

IR

Vibrations