Geometry & MOs

Info

ID:	43152
PubChem CID:	10318931
Reduced:	O6C23H30 (1)
Stoich.:	A6B23C30 (1)
Weight, g/mol:	402.210742
ΔH_f, kcal/mol:	-251.43
Dipole, Da:	5.72
IP(EA), eV:	-9.85(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-phenylethyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-ol

Drug info:

PubChemData

Smile

C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H](C2C(=O)CO)C(=O)OC)CCC4=CC(=O)C=C[C@]34C)O

DOS

IR

Vibrations