Geometry & MOs

Info

ID:

427089

PubChem CID:

135155435

Reduced:

N3O5C25H31 (1)

Stoich.:

A3B5C25D31 (1)

Weight, g/mol:

667.154225

ΔHf, kcal/mol:

-139.82

Dipole, Da:

3.89

IP(EA), eV:

 -8.11(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C3=C(CCC3)C(=N2)NC4(CC4)C(=O)OC=O)OCCCN5CCCC5

DOS

IR

Vibrations