Geometry & MOs

Info

ID:

225340

PubChem CID:

85756492

Reduced:

N3O3H15C17 (1)

Stoich.:

A3B3C15D17 (1)

Weight, g/mol:

895.470458

ΔHf, kcal/mol:

-44.18

Dipole, Da:

5.94

IP(EA), eV:

 -8.85(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[6-amino-2-[[3-(4-hydroxyphenyl)-2-[[3-(1H-indol-3-yl)-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)NC(=O)NC2=CC=C(C=C2)C3=CN=CO3)CO

DOS

IR

Vibrations