Geometry & MOs

Info

ID:	125407
PubChem CID:	50923120
Reduced:	F3N4O5H23C26 (1)
Stoich.:	A3B4C5D23E26 (1)
Weight, g/mol:	529.157303
ΔH_f, kcal/mol:	-186.57
Dipole, Da:	4.94
IP(EA), eV:	-9.54(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid

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

C1C[C@@H](CN(C1)C[C@@H](C2=CC=C(C=C2)C3=NOC(=N3)C4=C(C(=NO4)C5=CC=CC=C5)C(F)(F)F)O)C(=O)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

C1C[C@@H](CN(C1)C[C@@H](C2=CC=C(C=C2)C3=NOC(=N3)C4=C(C(=NO4)C5=CC=CC=C5)C(F)(F)F)O)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):