Geometry & MOs

Info

ID:

184262

PubChem CID:

77136601

Reduced:

FSN2O4C18H23 (1)

Stoich.:

ABC2D4E18F23 (1)

Weight, g/mol:

800.337434

ΔHf, kcal/mol:

-173.89

Dipole, Da:

5.64

IP(EA), eV:

 -9.88(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[[2,5-dibenzyl-6-[[1-[(2-chlorophenyl)methyl]-2-oxoazepan-3-yl]amino]-6-oxohexanoyl]amino]-5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepine-7-carboxylate

Drug info:

PubChemData

Smile

C1CCC2C(C1)OC(=NS2(=O)=O)NC(CC3(CC3)O)C4=CC=C(C=C4)F

DOS

IR

Vibrations