Geometry & MOs

Info

ID:	448825
PubChem CID:	135293828
Reduced:	O3N4C18H22 (1)
Stoich.:	A3B4C18D22 (1)
Weight, g/mol:	444.173231
ΔH_f, kcal/mol:	-51.13
Dipole, Da:	4.77
IP(EA), eV:	-8.92(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(2R)-2-[[2-(1,3-benzothiazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]-5-(ethylideneamino)pyrimidin-4-amine

Drug info:

PubChemData

Smile

COC1=CN=C(N=C1)C2=CC(=CC=C2)C(=O)NCCN3CCOCC3

DOS

IR

Vibrations