Geometry & MOs

Info

ID:	42556
PubChem CID:	8149700
Reduced:	O2N3C19H22 (1)
Stoich.:	A2B3C19D22 (1)
Weight, g/mol:	323.163377
ΔH_f, kcal/mol:	-0.56
Dipole, Da:	6.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763217
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(2-cyanophenyl)-2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanamide

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1OC)[NH2+][C@@H](C)C(=O)NC2=CC=CC=C2C#N

DOS

IR

Vibrations