Geometry & MOs

Info

ID:	396195
PubChem CID:	135027695
Reduced:	NOI2H21C24 (1)
Stoich.:	ABC2D21E24 (1)
Weight, g/mol:	326.064447
ΔH_f, kcal/mol:	76.77
Dipole, Da:	5.11
IP(EA), eV:	-9.35(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-5-(2-ethylphenyl)-6-phenylsulfanylpyrimidine

Drug info:

PubChemData

Smile

CCC1=C(C(=CC(=C1)I)I)N(CC2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3

DOS

IR

Vibrations