Geometry & MOs

Info

ID:	232544
PubChem CID:	87576392
Reduced:	NSSeH8C10 (1)
Stoich.:	ABCD8E10 (1)
Weight, g/mol:	442.188402
ΔH_f, kcal/mol:	99.51
Dipole, Da:	0.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764378
Charge, e:	0

Chem-info

IUPAC name:

[2-amino-4-chloro-7-[[5-ethyl-2-[(4-methoxyphenyl)methyl]-4-methylpyrazol-3-yl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methanol

Drug info:

PubChemData

Smile

C=CCC1=C2C(=CC=C1)SC(=N2)[Se]

DOS

IR

Vibrations