Geometry & MOs

Info

ID:	136635
PubChem CID:	52076449
Reduced:	ClOSN4C29H38 (1)
Stoich.:	ABCD4E29F38 (1)
Weight, g/mol:	524.237661
ΔH_f, kcal/mol:	16.73
Dipole, Da:	18.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.874756
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-2-(4-tert-butylphenyl)-2-(diethylamino)ethyl]-4-chloro-2-[(4-methylphenyl)methylsulfanyl]pyrimidine-5-carboxamide

Drug info:

PubChemData

Smile

CC[NH+](CC)[C@H](CNC(=O)C1=CN=C(N=C1Cl)SCC2=CC=C(C=C2)C)C3=CC=C(C=C3)C(C)(C)C

DOS

IR

Vibrations