Geometry & MOs

Info

ID:	427750
PubChem CID:	135161986
Reduced:	F3O4N6C25H27 (1)
Stoich.:	A3B4C6D25E27 (1)
Weight, g/mol:	424.168145
ΔH_f, kcal/mol:	-227.82
Dipole, Da:	10.67
IP(EA), eV:	-9.0(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[4-(dimethylaminosulfanyl)anilino]-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]-2-[(3R)-oxan-3-yl]acetonitrile

Drug info:

PubChemData

Smile

COC(N1CCC(CC1)(CC#N)N2C3=CC=NC(=O)C3=C(N2)NC4=CC5=C(C=C4)C(CC5)(C(F)(F)F)O)O

DOS

IR

Vibrations