Geometry & MOs

Info

ID:	440074
PubChem CID:	135229959
Reduced:	NO2H41C70 (1)
Stoich.:	AB2C41D70 (1)
Weight, g/mol:	274.99194
ΔH_f, kcal/mol:	246.29
Dipole, Da:	1.62
IP(EA), eV:	-8.38(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-iodo-2-pyrrolidin-3-ylpyrimidine

Drug info:

Smile

C1=CC=C2C(=C1)C=CC3=C2OC4=C(C35C6=C(C7=CC=CC=C57)C(=CC=C6)N(C8=C9C1=CC=CC=C1OC9=CC=C8)C1=CC=CC2=C1C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=CC=C12)C=CC1=CC=CC=C14

DOS

IR

Vibrations