Geometry & MOs

Info

ID:	436916
PubChem CID:	135212919
Reduced:	SO3N4C28H40 (1)
Stoich.:	AB3C4D28E40 (1)
Weight, g/mol:	522.235242
ΔH_f, kcal/mol:	-79.58
Dipole, Da:	2.01
IP(EA), eV:	-8.91(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC(N(N1)C)S(=O)(=O)N2CCCCN3[C@@H]([C@H](C3C2)C4=CC=C(C=C4)C5=CC=CC(=C5C)C)CO

DOS

IR

Vibrations