Geometry & MOs

Info

ID:	161957
PubChem CID:	57393173
Reduced:	SN3O5C20H21 (1)
Stoich.:	AB3C5D20E21 (1)
Weight, g/mol:	418.117629
ΔH_f, kcal/mol:	-109.56
Dipole, Da:	2.84
IP(EA), eV:	-9.2(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OC2=CC=CC(=C2)CNS(=O)(=O)NCC(=O)NCC3=CC=CO3

DOS

IR

Vibrations