Geometry & MOs

Info

ID:	434949
PubChem CID:	135176047
Reduced:	ClF2N2O4C38H43 (1)
Stoich.:	AB2C2D4E38F43 (1)
Weight, g/mol:	665.283191
ΔH_f, kcal/mol:	-243.74
Dipole, Da:	4.39
IP(EA), eV:	-9.09(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-[4-(cyclohexylmethoxy)phenyl]-2-hydroxyacetamide

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

C1CCC(CC1)COC2=CC=C(C=C2)[C@@H](C(=O)N[C@@H](C(=O)C3C4CCC3CC(C4)N)C(C5=CC=C(C=C5)C6=CC=C(C=C6)Cl)(F)F)O

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

C1CCC(CC1)COC2=CC=C(C=C2)[C@@H](C(=O)N[C@@H](C(=O)C3C4CCC3CC(C4)N)C(C5=CC=C(C=C5)C6=CC=C(C=C6)Cl)(F)F)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):