Geometry & MOs

Info

ID:

222926

PubChem CID:

85333188

Reduced:

FO5N7C33H42 (1)

Stoich.:

AB5C7D33E42 (1)

Weight, g/mol:

633.279647

ΔHf, kcal/mol:

-226.88

Dipole, Da:

13.46

IP(EA), eV:

 -8.69(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-butylsulfonyl-1-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]-5-methyl-1H-pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)NC2CC(=O)N(C(=O)N2)CCCCCN3CCN(CC3)C4=C(C=C5C(=O)C(=CN(C5=N4)CC)C(=O)O)F)C

DOS

IR

Vibrations