Geometry & MOs

Info

ID:	136634
PubChem CID:	52076391
Reduced:	SCl2O2N4C25H26 (1)
Stoich.:	AB2C2D4E25F26 (1)
Weight, g/mol:	525.245486
ΔH_f, kcal/mol:	-13.57
Dipole, Da:	3.33
IP(EA), eV:	-9.26(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-(4-tert-butylphenyl)-2-[[4-chloro-2-[(4-methylphenyl)methylsulfanyl]pyrimidine-5-carbonyl]amino]ethyl]-diethylazanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CSC2=NC=C(C(=N2)Cl)C(=O)NC[C@@H](C3=CC=C(C=C3)Cl)N4CCOCC4

DOS

IR

Vibrations