Geometry & MOs

Info

ID:	43422
PubChem CID:	10321269
Reduced:	ClN4O5C21H21 (1)
Stoich.:	AB4C5D21E21 (1)
Weight, g/mol:	444.121385
ΔH_f, kcal/mol:	-143.26
Dipole, Da:	7.26
IP(EA), eV:	-8.56(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[6-amino-2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)OCCCl)C3=CN=CO3

DOS

IR

Vibrations