Geometry & MOs

Info

ID:	138744
PubChem CID:	52419071
Reduced:	N3O3C17H18 (1)
Stoich.:	A3B3C17D18 (1)
Weight, g/mol:	312.134816
ΔH_f, kcal/mol:	-48.09
Dipole, Da:	8.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.111711
Charge, e:	-1

Chem-info

IUPAC name:

(3R)-4-(3-aminoanilino)-3-(benzylamino)-4-oxobutanoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN[C@@H](CC(=O)[O-])C(=O)NC2=CC=CC(=C2)N

DOS

IR

Vibrations