Geometry & MOs

Info

ID:

215222

PubChem CID:

85084387

Reduced:

N2O6C42H55 (1)

Stoich.:

A2B6C42D55 (1)

Weight, g/mol:

763.452014

ΔHf, kcal/mol:

-186.39

Dipole, Da:

3.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.262144

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 2-[[3-hydroxy-5-(1H-indol-3-yl)-4-[[3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoate

Drug info:

PubChemData

Smile

COC1=C2C3=C(CN(CCC34C=CC(CC4O2)O)CCCCCCCCCC[N+]5=CC6=C7C(=C(C=C6)OC)OC8C7(CC5)C=CC(C8)O)C=C1

DOS

IR

Vibrations