Geometry & MOs

Info

ID:	188924
PubChem CID:	77787018
Reduced:	ClOSN3C18H20 (1)
Stoich.:	ABCD3E18F20 (1)
Weight, g/mol:	537.010685
ΔH_f, kcal/mol:	-3.68
Dipole, Da:	4.44
IP(EA), eV:	-9.02(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-N-[4-[[4-oxo-3-propan-2-ylidene-7-(2,4,6-trichlorophenyl)pyrazolo[3,4-d]pyrimidin-6-yl]methyl]phenyl]acetamide

Drug info:

PubChemData

Smile

C1CN2CCC1C(C2)NC(=O)C3=CN=C(S3)CC4=CC=C(C=C4)Cl

DOS

IR

Vibrations