Geometry & MOs

Info

ID:	122613
PubChem CID:	50815042
Reduced:	ClFSO2N4H16C21 (1)
Stoich.:	ABCD2E4F16G21 (1)
Weight, g/mol:	395.094916
ΔH_f, kcal/mol:	-6.8
Dipole, Da:	5.96
IP(EA), eV:	-8.43(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1H-benzimidazol-2-yl)-4-(2-chloro-6-fluorophenyl)-3-methyl-4,5-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

Drug info:

PubChemData

Smile

CC1=C2C(CC(=O)N=C2N(N1)C3=NC4=C(S3)C=C(C=C4)OC)C5=C(C=CC(=C5)Cl)F

DOS

IR

Vibrations