Geometry & MOs

Info

ID:

80118

PubChem CID:

49833081

Reduced:

N2Cl3O3H23C27 (1)

Stoich.:

A2B3C3D23E27 (1)

Weight, g/mol:

714.167273

ΔHf, kcal/mol:

-71.38

Dipole, Da:

5.7

IP(EA), eV:

 -8.81(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(3S)-1-[4-[[[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

Drug info:

PubChemData

Smile

C1CN(C(C2=C1C3=C(N2)C=CC(=C3)Cl)C4=CC=C(C=C4)OCCCCl)C(=O)OC5=CC=C(C=C5)Cl

DOS

IR

Vibrations