Geometry & MOs

Info

ID:	227280
PubChem CID:	87561015
Reduced:	CLiSO3H4 (1)
Stoich.:	ABCD3E4 (1)
Weight, g/mol:	690.266084
ΔH_f, kcal/mol:	-160.3
Dipole, Da:	5.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761381
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-fluoro-4,6-dioxohexanoic acid

Drug info:

PubChemData

Smile

[Li].COS(=O)O

DOS

IR

Vibrations