Geometry & MOs

Info

ID:	391596
PubChem CID:	135006879
Reduced:	NSO4C29H29 (1)
Stoich.:	ABC4D29E29 (1)
Weight, g/mol:	549.19738
ΔH_f, kcal/mol:	-74.76
Dipole, Da:	5.7
IP(EA), eV:	-9.52(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl]methyl]-1,3-diphenylpropane-1,3-dione

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](C(=C)C2)[C@@H](C)C(C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H](C(=C)C2)[C@@H](C)C(C(=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):