Geometry & MOs

Info

ID:	175617
PubChem CID:	75927818
Reduced:	ClON4C19H24 (1)
Stoich.:	ABC4D19E24 (1)
Weight, g/mol:	469.186238
ΔH_f, kcal/mol:	13.26
Dipole, Da:	10.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.891199
Charge, e:	0

Chem-info

IUPAC name:

3-(6-aminopurin-9-yl)propyl 3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

Drug info:

PubChemData

Smile

C1CC[NH+](C(C1)CNC(=O)NC2=CC=CC=C2)CC3=CC(=NC=C3)Cl

DOS

IR

Vibrations