Geometry & MOs

Info

ID:	436741
PubChem CID:	135209211
Reduced:	BrNO4C17H22 (1)
Stoich.:	ABC4D17E22 (1)
Weight, g/mol:	526.24139
ΔH_f, kcal/mol:	-138.41
Dipole, Da:	5.35
IP(EA), eV:	-8.7(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(9S,10S)-6-(2,3-dimethylimidazol-4-yl)sulfonyl-9-[4-(4-fluoro-2,3-dimethylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)/C(=C\C1CCC1)/N2C=C(C(=CC2=O)Br)OC

DOS

IR

Vibrations