Geometry & MOs

Info

ID:	136633
PubChem CID:	52076335
Reduced:	ClOSN4C27H32 (1)
Stoich.:	ABCD4E27F32 (1)
Weight, g/mol:	516.115353
ΔH_f, kcal/mol:	26.49
Dipole, Da:	3.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.122897
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-[(4-methylphenyl)methylsulfanyl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](CNC(=O)C2=CN=C(N=C2Cl)SCC3=CC=CC=C3)[NH+]4CCCCC4

DOS

IR

Vibrations