Geometry & MOs

Info

ID:

222941

PubChem CID:

85333361

Reduced:

NS2O9C34H47 (1)

Stoich.:

AB2C9D34E47 (1)

Weight, g/mol:

681.265969

ΔHf, kcal/mol:

-353.09

Dipole, Da:

11.21

IP(EA), eV:

 -8.81(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl N-[1-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxo-3-(4,4,4-trifluorobutylsulfanyl)propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)COS(=O)(=O)C4=CC=C(C=C4)C)C)C

DOS

IR

Vibrations