Geometry & MOs

Info

ID:	396136
PubChem CID:	135027520
Reduced:	NCl3O5C16H20 (1)
Stoich.:	AB3C5D16E20 (1)
Weight, g/mol:	391.99828
ΔH_f, kcal/mol:	-211.95
Dipole, Da:	4.58
IP(EA), eV:	-9.95(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-5-naphthalen-1-yl-6-phenylsulfanylpyrimidine

Drug info:

PubChemData

Smile

CC1(OC[C@@H](O1)C2CC(=CC(=O)[C@]2(C=C)NC(=O)C(Cl)(Cl)Cl)CO)C

DOS

IR

Vibrations