Geometry & MOs

Info

ID:	167261
PubChem CID:	74799170
Reduced:	O2N3C24H34 (1)
Stoich.:	A2B3C24D34 (1)
Weight, g/mol:	423.250849
ΔH_f, kcal/mol:	-12.33
Dipole, Da:	9.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.840891
Charge, e:	1

Chem-info

IUPAC name:

diethyl-[1-[1-[4-(furan-2-yl)pyrimidin-2-yl]-5-propan-2-ylpyrazole-4-carbonyl]pyrrolidin-3-yl]azanium

Drug info:

PubChemData

Smile

C1CC(C[NH+](C1)C2CCN(CC2)C(=O)C3(CC3)C4=CC=CC=C4)C(=O)NC5CC5

DOS

IR

Vibrations