Geometry & MOs

Info

ID:	188771
PubChem CID:	77763907
Reduced:	SN6O7C31H48 (1)
Stoich.:	AB6C7D31E48 (1)
Weight, g/mol:	445.272927
ΔH_f, kcal/mol:	-312.51
Dipole, Da:	6.46
IP(EA), eV:	-8.92(0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

hexyl 4-(2,3-dimethylphenyl)-6-methyl-3-phenyl-2,3,3a,4-tetrahydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CN=CN2)C(=O)NC(CC3CCCCC3)C(CNS(=O)(=O)C)O

DOS

IR

Vibrations