Geometry & MOs

Info

ID:	229257
PubChem CID:	87567279
Reduced:	N2F5C8H10 (1)
Stoich.:	A2B5C8D10 (1)
Weight, g/mol:	221.12766
ΔH_f, kcal/mol:	-193.86
Dipole, Da:	16.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755371
Charge, e:	0

Chem-info

IUPAC name:

2-[[(E)-but-1-enyl]amino]-3-methyl-7H-purin-4-ol

Drug info:

PubChemData

Smile

C[N+]1=CN(C=C1)CCC(C(F)(F)F)(F)F

DOS

IR

Vibrations