Geometry & MOs

Info

ID:	191519
PubChem CID:	78156520
Reduced:	FO6C29H31 (1)
Stoich.:	AB6C29D31 (1)
Weight, g/mol:	436.228597
ΔH_f, kcal/mol:	-228.84
Dipole, Da:	5.49
IP(EA), eV:	-8.45(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[[5-(2,3-difluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl]amino]methyl]piperidin-1-yl]acetic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OCCC4=CC=C(C=C4)F)OC)OC

DOS

IR

Vibrations