Geometry & MOs

Info

ID:

182069

PubChem CID:

76836842

Reduced:

SN3O3C17H25 (1)

Stoich.:

AB3C3D17E25 (1)

Weight, g/mol:

985.374078

ΔHf, kcal/mol:

-139.41

Dipole, Da:

2.37

IP(EA), eV:

 -9.1(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

[9-[2-[4-[[3-[3-[(3-amino-3-oxopropyl)amino]-2-(methylaminomethyl)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(C(=O)N)NC(=O)CCCCCNC(=O)CS

DOS

IR

Vibrations