Geometry & MOs

Info

ID:	170620
PubChem CID:	75259271
Reduced:	OSN6C11H12 (1)
Stoich.:	ABC6D11E12 (1)
Weight, g/mol:	463.294725
ΔH_f, kcal/mol:	64.86
Dipole, Da:	5.49
IP(EA), eV:	-8.84(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-tert-butyl-5-[(4-morpholin-4-ylanilino)methyl]-1-phenyl-3,3a,4,5,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridin-6-one

Drug info:

PubChemData

Smile

CC1=NC(=C2C=CSC2=N1)NCCC3NC(=O)N=N3

DOS

IR

Vibrations