Geometry & MOs

Info

ID:	396713
PubChem CID:	135029063
Reduced:	NH16C21 (1)
Stoich.:	AB16C21 (1)
Weight, g/mol:	190.095357
ΔH_f, kcal/mol:	138.05
Dipole, Da:	2.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.464077
Charge, e:	0

Chem-info

IUPAC name:

(E,2S)-4-[(2R)-2-amino-3-hydroxypropoxy]-2-azaniumylbut-3-enoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C]=CC=NC2=CC=C(C=C2)C3=CC=CC=C3

DOS

IR

Vibrations