Geometry & MOs

Info

ID:

222882

PubChem CID:

85332887

Reduced:

FO3N9C30H30 (1)

Stoich.:

AB3C9D30E30 (1)

Weight, g/mol:

579.221463

ΔHf, kcal/mol:

-4.68

Dipole, Da:

7.64

IP(EA), eV:

 -8.97(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-4-[(3-ethynylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N(C(=O)N2)C(=O)NC3=C(C=C(C=C3)N4C=CN=C4CN(C)C)F)N(N1)C5=CC=CC(=C5)C6=CC=NC=C6

DOS

IR

Vibrations