Geometry & MOs

Info

ID:	217351
PubChem CID:	85087670
Reduced:	NO4C21H25 (1)
Stoich.:	AB4C21D25 (1)
Weight, g/mol:	353.173942
ΔH_f, kcal/mol:	-109.43
Dipole, Da:	7.5
IP(EA), eV:	-8.56(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[2-(2-amino-4-oxo-6,7-dihydrocyclopenta[d]pyrimidin-5-yl)ethyl]benzoate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=O)C2C34C1(C(CC5=C3C(=C(C=C5)O)O2)N(CC4)C)O

DOS

IR

Vibrations