Geometry & MOs

Info

ID:

182025

PubChem CID:

76830459

Reduced:

N5O6C35H50 (1)

Stoich.:

A5B6C35D50 (1)

Weight, g/mol:

635.368284

ΔHf, kcal/mol:

-205.3

Dipole, Da:

7.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768672

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[5-acetamido-2-[4-(diaminomethylideneamino)butyl]-4-oxo-6-(4-prop-2-enoxyphenyl)hexanoyl]amino]-6-phenylhexanoate

Drug info:

PubChemData

Smile

CC(=O)NC(CC1=CC=C(C=C1)OCC=C)C(=O)CC(CCCCN=C([NH3+])N)C(=O)NC(CCCCC2=CC=CC=C2)C(=O)OC

DOS

IR

Vibrations