Geometry & MOs

Info

ID:

219769

PubChem CID:

85164878

Reduced:

NO2C12H13 (3)

Stoich.:

AB2C12D13 (3)

Weight, g/mol:

595.25298

ΔHf, kcal/mol:

94.3

Dipole, Da:

2.81

IP(EA), eV:

 -8.6(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobutyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

Drug info:

PubChemData

Smile

CC12C3CCC4C1(C(CC(C4)C5=CC=CC=C5[N+](=O)[O-])C(CC2CC(C3)C6=CC=CC=C6[N+](=O)[O-])C7=CC=CC=C7[N+](=O)[O-])C

DOS

IR

Vibrations