Geometry & MOs

Info

ID:	434711
PubChem CID:	135175568
Reduced:	ClF2N2O4C38H39 (1)
Stoich.:	AB2C2D4E38F39 (1)
Weight, g/mol:	661.251891
ΔH_f, kcal/mol:	-225.33
Dipole, Da:	7.99
IP(EA), eV:	-8.63(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(2S)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-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

CC1CCN(CC1)C(=O)C(C(C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)(F)F)NC(=O)C(C4=CC5=C(C=C4)C=C(C=C5)OC6CCCC6)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

CC1CCN(CC1)C(=O)C(C(C2=CC=C(C=C2)C3=CC=C(C=C3)Cl)(F)F)NC(=O)C(C4=CC5=C(C=C4)C=C(C=C5)OC6CCCC6)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):