Geometry & MOs

Info

ID:

168743

PubChem CID:

75013188

Reduced:

FN4O6C31H33 (1)

Stoich.:

AB4C6D31E33 (1)

Weight, g/mol:

1243.588208

ΔHf, kcal/mol:

-210.18

Dipole, Da:

9.2

IP(EA), eV:

 -8.31(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-(4-aminobutyl)-16-[[2-[[2-[[2-(2-aminododecanoylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

Drug info:

PubChemData

Smile

C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)OCCCC5=CN=CN5.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations