Geometry & MOs

Info

ID:	132843
PubChem CID:	51431403
Reduced:	OS2N4H9C17 (1)
Stoich.:	AB2C4D9E17 (1)
Weight, g/mol:	413.05863
ΔH_f, kcal/mol:	140.45
Dipole, Da:	6.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.167361
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CSC(=N2)C3=C(N=C(C(=C3)C#N)SCC#N)[O-]

DOS

IR

Vibrations