Geometry & MOs

Info

ID:	186910
PubChem CID:	77504322
Reduced:	N6C19H24 (1)
Stoich.:	A6B19C24 (1)
Weight, g/mol:	499.225326
ΔH_f, kcal/mol:	84.42
Dipole, Da:	4.5
IP(EA), eV:	-8.58(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-prop-2-enoxyphenyl]-5-methyl-7-propyl-4aH-pyrrolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCC1=C(C2=NC=CN2N=C1NC3CCCNC3)NC4=CC=CC=C4

DOS

IR

Vibrations