Geometry & MOs

Info

ID:	422032
PubChem CID:	135117038
Reduced:	OSN4C18H22 (1)
Stoich.:	ABC4D18E22 (1)
Weight, g/mol:	401.222703
ΔH_f, kcal/mol:	-6.15
Dipole, Da:	4.33
IP(EA), eV:	-9.34(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,5R)-9-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(3-fluoropyridin-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(SC(=N1)C)C(=O)N2CCCC3(C2)CCC4=CN=C(N=C34)C

DOS

IR

Vibrations