Geometry & MOs

Info

ID:	188363
PubChem CID:	77704695
Reduced:	SN2C15H22 (1)
Stoich.:	AB2C15D22 (1)
Weight, g/mol:	465.1536
ΔH_f, kcal/mol:	14.19
Dipole, Da:	2.31
IP(EA), eV:	-8.91(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

but-2-enedioic acid;ethyl 4-(1-benzofuran-2-yl)-6-propyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

Drug info:

PubChemData

Smile

CC1CN=C(N1)CC2=C(SC=C2)C3CCCCC3

DOS

IR

Vibrations