Geometry & MOs

Info

ID:	121746
PubChem CID:	50779983
Reduced:	ClO2N3H18C19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	324.158626
ΔH_f, kcal/mol:	-26.77
Dipole, Da:	3.72
IP(EA), eV:	-8.71(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(5,6-dimethyl-4-oxo-7-phenylpyrrolo[2,3-d]pyrimidin-3-yl)-N-methylpropanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)C2=NC3=C(C=C(C(=C3)C)C)N=C2OC)Cl

DOS

IR

Vibrations