Geometry & MOs

Info

ID:

180016

PubChem CID:

76567111

Reduced:

FSN5O8C33H45 (1)

Stoich.:

ABC5D8E33F45 (1)

Weight, g/mol:

741.304364

ΔHf, kcal/mol:

-309.44

Dipole, Da:

5.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757691

Charge, e:

 0

Chem-info

IUPAC name:

[4-(cyclopropylsulfonylcarbamoyl)-14-(oxan-4-yloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

Drug info:

PubChemData

Smile

COCC1C2=C(CCN1C(=O)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)[NH3+])C(=O)NS(=O)(=O)C6CC6)C(=CC=C2)F

DOS

IR

Vibrations