Geometry & MOs

Info

ID:	426578
PubChem CID:	135150521
Reduced:	SO3N5C16H21 (1)
Stoich.:	AB3C5D16E21 (1)
Weight, g/mol:	425.072467
ΔH_f, kcal/mol:	-47.86
Dipole, Da:	5.61
IP(EA), eV:	-9.12(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R,6S,7R)-10-(3-chloro-2-fluorophenyl)sulfonyl-4,10-diazatricyclo[5.2.1.02,6]decan-4-yl]-(2H-triazol-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2(C)C)C(=O)C3=NNN=C3

DOS

IR

Vibrations