Geometry & MOs

Info

ID:

176214

PubChem CID:

76012060

Reduced:

N2H35C41 (1)

Stoich.:

A2B35C41 (1)

Weight, g/mol:

746.457828

ΔHf, kcal/mol:

160.04

Dipole, Da:

2.33

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.863781

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 2-[6-[2-[[2-[[6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]-5-(2-methylpropyl)-4-oxo-1,3,6-oxadiazepan-3-yl]-3-methylbutanoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C2=CC=CC=C2)N3C=[N+](C(C3C4=CC=CC=C4)C5=CC=CC=C5)C6=C(C=CC(=C6)C)C7=CC=CC=C7

DOS

IR

Vibrations