Geometry & MOs

Info

ID:

336607

PubChem CID:

127255614

Reduced:

CaF3O4H22C26 (1)

Stoich.:

AB3C4D22E26 (1)

Weight, g/mol:

532.239395

ΔHf, kcal/mol:

-286.56

Dipole, Da:

5.6

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752303

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(2-methoxy-4-nitrophenyl)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC#C[C@@H](CC(=O)[O-])C1=CC=C(C=C1)OCC2=CC(=CC=C2)C3=CC=C(C=C3)C(F)(F)F.O.[Ca+2]

DOS

IR

Vibrations