Geometry & MOs

Info

ID:	146500
PubChem CID:	53698913
Reduced:	BrNOH10C12 (1)
Stoich.:	ABCD10E12 (1)
Weight, g/mol:	362.09681
ΔH_f, kcal/mol:	20.54
Dipole, Da:	1.15
IP(EA), eV:	-9.2(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-4-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-2-amine

Drug info:

PubChemData

Smile

CC1=C(C=CC=N1)OC2=CC=C(C=C2)Br

DOS

IR

Vibrations