Geometry & MOs

Info

ID:

316102

PubChem CID:

126630079

Reduced:

O7H30C34 (1)

Stoich.:

A7B30C34 (1)

Weight, g/mol:

601.32642

ΔHf, kcal/mol:

-182.61

Dipole, Da:

3.11

IP(EA), eV:

 -8.67(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2S)-2-[[(2S)-2-[[2-[3-(6-ethylisoquinolin-3-yl)phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)OC1=CC=C(C=C1)C2(CCCCC2)C3=CC=C(C=C3)OC(=O)OC4=CC5=C(C=C4)OC6=C5C=C(C=C6)OC

DOS

IR

Vibrations