Geometry & MOs

Info

ID:	174842
PubChem CID:	75821532
Reduced:	FSO3N4C20H28 (1)
Stoich.:	ABC3D4E20F28 (1)
Weight, g/mol:	424.19444
ΔH_f, kcal/mol:	-86.11
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.790632
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(6-hydroxy-1,4-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide

Drug info:

PubChemData

Smile

CC1C(C(NC2C1C(=O)NN2C)[O-])CCC(=O)NCCSCC3=CC=CC=C3F

DOS

IR

Vibrations