Geometry & MOs

Info

ID:	449004
PubChem CID:	135295127
Reduced:	ION3H18C19 (1)
Stoich.:	ABC3D18E19 (1)
Weight, g/mol:	491.218447
ΔH_f, kcal/mol:	46.87
Dipole, Da:	6.09
IP(EA), eV:	-8.65(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-[1-(difluoromethyl)pyrazol-4-yl]-3-(4,6-dimethyl-2H-pyran-5-yl)-7-[(1S)-1-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-cyclohepta[b]pyridine

Drug info:

PubChemData

Smile

C/C(=C(\C1=CC2=C(C(=CN2CC3=CC=CC=C3)I)N=C1)/C(=O)C)/N

DOS

IR

Vibrations