Geometry & MOs

Info

ID:	32401
PubChem CID:	7780516
Reduced:	SN2O5C21H25 (1)
Stoich.:	AB2C5D21E25 (1)
Weight, g/mol:	326.126657
ΔH_f, kcal/mol:	-128.36
Dipole, Da:	4.1
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.986733
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate

Drug info:

PubChemData

Smile

CC(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

DOS

IR

Vibrations