Geometry & MOs

Info

ID:

402531

PubChem CID:

135056298

Reduced:

CaO4C6H6 (1)

Stoich.:

AB4C6D6 (1)

Weight, g/mol:

726.341084

ΔHf, kcal/mol:

-209.77

Dipole, Da:

8.9

IP(EA), eV:

 -9.68(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-oxobutanoyl]amino]-3-benzylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CC(C1)(C(=O)[O-])C(=O)[O-].[Ca+2]

DOS

IR

Vibrations