Geometry & MOs

Info

ID:	420594
PubChem CID:	135114152
Reduced:	SO2N3C16H25 (1)
Stoich.:	AB2C3D16E25 (1)
Weight, g/mol:	398.231791
ΔH_f, kcal/mol:	-58.1
Dipole, Da:	5.78
IP(EA), eV:	-8.06(0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,5R)-9-[(1-ethylpyrazol-3-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-(4-methoxy-2-methylphenyl)methanone

Drug info:

PubChemData

Smile

CC1=C(NC2=CC=CC=C12)CN(C)CCCS(=O)(=O)N(C)C

DOS

IR

Vibrations