Geometry & MOs

Info

ID:	227888
PubChem CID:	87562862
Reduced:	BrO2N3H8C11 (1)
Stoich.:	AB2C3D8E11 (1)
Weight, g/mol:	447.134969
ΔH_f, kcal/mol:	-14.71
Dipole, Da:	5.13
IP(EA), eV:	-9.3(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-chloro-6-[4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyrimidine-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NC2=NC(=CC(=N2)Br)C(=O)O

DOS

IR

Vibrations