Geometry & MOs

Info

ID:

219594

PubChem CID:

85149398

Reduced:

NSO4F5C30H32 (1)

Stoich.:

ABC4D5E30F32 (1)

Weight, g/mol:

597.323459

ΔHf, kcal/mol:

-357.35

Dipole, Da:

5.4

IP(EA), eV:

 -9.38(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-(4-aminobutyl)-12-[3-(diaminomethylideneamino)propyl]-6-(1-hydroxyethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-9-yl]acetic acid

Drug info:

PubChemData

Smile

CCSC(=O)ON=CC1=CC=C(C=C1)C2CC3(C(CCC3(C(C(F)(F)F)(F)F)O)C4C2=C5CCC(=O)C=C5CC4)C

DOS

IR

Vibrations