Geometry & MOs

Info

ID:

136644

PubChem CID:

52077367

Reduced:

ClSO3N4C26H30 (1)

Stoich.:

ABC3D4E26F30 (1)

Weight, g/mol:

512.16489

ΔHf, kcal/mol:

-47.73

Dipole, Da:

26.13

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.838718

Charge, e:

 0

Chem-info

IUPAC name:

4-chloro-2-[(4-methylphenyl)methylsulfonyl]-N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CS(=O)(=O)C2=NC=C(C(=N2)Cl)C(=O)NC[C@H](C3=CC=C(C=C3)C)[NH+]4CCCC4

DOS

IR

Vibrations