Geometry & MOs

Info

ID:

170965

PubChem CID:

75307045

Reduced:

O9N17C49H73 (1)

Stoich.:

A9B17C49D73 (1)

Weight, g/mol:

1086.583531

ΔHf, kcal/mol:

-247.49

Dipole, Da:

19.19

IP(EA), eV:

 -8.36(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-2,8-bis[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC(=O)NCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCN)CC2=CC=CC=C2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)C(=O)N

DOS

IR

Vibrations