Geometry & MOs

Info

ID:

219285

PubChem CID:

85098458

Reduced:

SO4C19H27 (2)

Stoich.:

AB4C19D27 (2)

Weight, g/mol:

702.24499

ΔHf, kcal/mol:

-221.81

Dipole, Da:

5.21

IP(EA), eV:

 -8.57(-0.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[3-[[1-[2-[(1-carbamimidoyl-2-hydroxypiperidin-3-yl)carbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-3-oxopropyl]-2-chlorophenyl] hydrogen sulfate

Drug info:

PubChemData

Smile

CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)SCC5=CC=C(C=C5)CSC6C(C7CCC(C8C79C(O6)OC(CC8)(OO9)C)C)C)C

DOS

IR

Vibrations