Geometry & MOs

Info

ID:	421629
PubChem CID:	135116320
Reduced:	F2O2N3C18H27 (1)
Stoich.:	A2B2C3D18E27 (1)
Weight, g/mol:	328.156912
ΔH_f, kcal/mol:	-189.64
Dipole, Da:	5.69
IP(EA), eV:	-8.91(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S)-9-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

Drug info:

PubChemData

Smile

CC1=C(OC(=N1)C)C(=O)N2CCCN(CC2)CC3CCC(CC3)(F)F

DOS

IR

Vibrations