Geometry & MOs

Info

ID:	341296
PubChem CID:	127263989
Reduced:	N2Cl4C11H14 (1)
Stoich.:	A2B4C11D14 (1)
Weight, g/mol:	200.042694
ΔH_f, kcal/mol:	-63.45
Dipole, Da:	5.64
IP(EA), eV:	-8.96(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-methyl-2-methylsulfanyl-6-oxopyrimidin-5-yl)boronic acid

Drug info:

PubChemData

Smile

C1=C(C=C(C2=C1NC=C2CCCN)Cl)Cl.Cl.Cl

DOS

IR

Vibrations