Geometry & MOs

Info

ID:	217708
PubChem CID:	85088248
Reduced:	N3O3C23H24 (1)
Stoich.:	A3B3C23D24 (1)
Weight, g/mol:	391.205991
ΔH_f, kcal/mol:	-57.32
Dipole, Da:	3.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794038
Charge, e:	0

Chem-info

IUPAC name:

1-(4-fluorophenyl)-4a-methyl-5-(3-pyrrol-1-ylpropyl)-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol

Drug info:

PubChemData

Smile

CN1C2=C(C3=[N+](C4CC(=O)C(C2)C3C=C4)CCC5=CC=CC=C5)C(=O)N(C1=O)C

DOS

IR

Vibrations