Geometry & MOs

Info

ID:	185496
PubChem CID:	77305602
Reduced:	ClNOH8C11 (1)
Stoich.:	ABCD8E11 (1)
Weight, g/mol:	491.280887
ΔH_f, kcal/mol:	11.21
Dipole, Da:	3.92
IP(EA), eV:	-9.31(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1H-1,2,4-triazol-5-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

Drug info:

PubChemData

Smile

CC1=NC2=C(C=C(C=C2)Cl)C(=O)C1=C

DOS

IR

Vibrations