Geometry & MOs

Info

ID:	191172
PubChem CID:	78114249
Reduced:	N3O7H25C26 (1)
Stoich.:	A3B7C25D26 (1)
Weight, g/mol:	480.238608
ΔH_f, kcal/mol:	-169.99
Dipole, Da:	10.69
IP(EA), eV:	-9.86(-2.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[8-(cyclopentylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7,8a-dihydro-3H-pteridin-5-yl]benzonitrile

Drug info:

PubChemData

Smile

C1CCC(C(C1)C(=O)N2CCC3=CC=CC=C3C2CN4C(=O)C5=C(C4=O)C=C(C=C5)[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations