Geometry & MOs

Info

ID:

168700

PubChem CID:

75005180

Reduced:

ClSO3N7C39H40 (1)

Stoich.:

ABC3D7E39F40 (1)

Weight, g/mol:

1107.458984

ΔHf, kcal/mol:

63.19

Dipole, Da:

9.44

IP(EA), eV:

 -9.26(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[6-acetamido-14-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-11-carbamoyl-26-[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-20-yl]acetic acid

Drug info:

PubChemData

Smile

CCOC(=O)CCCCON=C(C1=CC=C(C=C1)CN2CCC3=C(C2)SC4=C3C(=NC(C5=NN=C(N54)C)C)C6=CC=CC=C6Cl)C7=CN=CC=C7

DOS

IR

Vibrations