Geometry & MOs

Info

ID:	193210
PubChem CID:	78356726
Reduced:	O2N5C24H24 (1)
Stoich.:	A2B5C24D24 (1)
Weight, g/mol:	556.165952
ΔH_f, kcal/mol:	24.29
Dipole, Da:	6.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.935459
Charge, e:	0

Chem-info

IUPAC name:

(3-butyl-2,6-dioxo-7-propyl-4,5-dihydropurin-8-yl)methyl 1-(4-chlorophenyl)-3-methylthieno[2,3-c]pyrazole-5-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C[N+]3=C(N2C4=CC(=C(C=C4)C)C)N=C5C3C(=O)N(C(=O)N5C)C

DOS

IR

Vibrations