Geometry & MOs

Info

ID:	193367
PubChem CID:	78383363
Reduced:	ClO2N5H21C23 (1)
Stoich.:	AB2C5D21E23 (1)
Weight, g/mol:	372.190989
ΔH_f, kcal/mol:	21.56
Dipole, Da:	4.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.950049
Charge, e:	0

Chem-info

IUPAC name:

1-(2-hydroxyethyl)-7,9-dimethyl-3-(4-methylphenyl)-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(N3C4C(=[N+](C(=O)N(C4=O)C)C)N=C3N2C5=CC=C(C=C5)Cl)C

DOS

IR

Vibrations