Geometry & MOs

Info

ID:

222907

PubChem CID:

85333020

Reduced:

O5N6C33H40 (1)

Stoich.:

A5B6C33D40 (1)

Weight, g/mol:

599.156714

ΔHf, kcal/mol:

-163.56

Dipole, Da:

15.56

IP(EA), eV:

 -8.73(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-5-[[1-(carboxymethylamino)-3-[[2-[(2,2-dimethyl-3-nitrooxypropanoyl)amino]-3-ethoxy-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)NC2CC(=O)N(C(=O)N2)CCCCN3CCN(CC3)C4=CC5=C(C=C4)C(=O)C(=CN5C=C)C(=O)O)C

DOS

IR

Vibrations