Geometry & MOs

Info

ID:	217465
PubChem CID:	85087863
Reduced:	SO5C19H27 (1)
Stoich.:	AB5C19D27 (1)
Weight, g/mol:	366.210742
ΔH_f, kcal/mol:	-206.55
Dipole, Da:	3.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766235
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]pent-4-en-1-ol

Drug info:

PubChemData

Smile

CC1(OCC(O1)C2C(OC(O2)(C)C)C(CC=[S+]C3=CC=CC=C3)O)C

DOS

IR

Vibrations