Geometry & MOs

Info

ID:	174841
PubChem CID:	75821531
Reduced:	O4N5C19H22 (1)
Stoich.:	A4B5C19D22 (1)
Weight, g/mol:	423.186615
ΔH_f, kcal/mol:	-48.16
Dipole, Da:	2.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866981
Charge, e:	-1

Chem-info

IUPAC name:

5-[3-[2-[(2-fluorophenyl)methylsulfanyl]ethylamino]-3-oxopropyl]-1,4-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridin-6-olate

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C2CCCN2C(=O)CCC3=C(C4=C(N=C3[O-])N(NC4=O)C)C

DOS

IR

Vibrations