Geometry & MOs

Info

ID:	174840
PubChem CID:	75820429
Reduced:	N2O3S3C18H21 (1)
Stoich.:	A2B3C3D18E21 (1)
Weight, g/mol:	384.167179
ΔH_f, kcal/mol:	-22.8
Dipole, Da:	10.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760880
Charge, e:	-1

Chem-info

IUPAC name:

1,4-dimethyl-5-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2H-pyrazolo[3,4-b]pyridin-6-olate

Drug info:

PubChemData

Smile

CC1=CC=C(O1)C2=NC(=CS2)C[NH+](CC3=CC=CS3)C4CCS(=O)(=O)C4

DOS

IR

Vibrations