Geometry & MOs

Info

ID:

223881

PubChem CID:

85335696

Reduced:

SN3O8C33H36 (1)

Stoich.:

AB3C8D33E36 (1)

Weight, g/mol:

633.373764

ΔHf, kcal/mol:

-232.77

Dipole, Da:

6.17

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.278312

Charge, e:

 0

Chem-info

IUPAC name:

butyl 5-[[1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-[[3-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)pentanoyl]amino]-5-oxopentanoate

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2N3C1=C(CCC3)C=CC4=[N+](C5=C(O4)C=C(C=C5)S(=O)(=O)O)CCCCCC(=O)ON6C(=O)CCC6=O)C

DOS

IR

Vibrations