Geometry & MOs

Info

ID:

219731

PubChem CID:

85164700

Reduced:

N3O8C31H33 (1)

Stoich.:

A3B8C31D33 (1)

Weight, g/mol:

575.299536

ΔHf, kcal/mol:

-201.46

Dipole, Da:

13.58

IP(EA), eV:

 -9.68(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-phenylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N(CC1=CC=CC=C1)C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(NC2=O)C(=O)OC)[N+](=O)[O-]

DOS

IR

Vibrations