Geometry & MOs

Info

ID:	328025
PubChem CID:	126691779
Reduced:	N3O5F8H27C32 (1)
Stoich.:	A3B5C8D27E32 (1)
Weight, g/mol:	651.21679
ΔH_f, kcal/mol:	-522.82
Dipole, Da:	7.25
IP(EA), eV:	-9.06(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R)-2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-methyl-1,3-oxazolidin-3-yl]methyl]pyridin-3-yl]-4-methoxyphenyl]cyclopropane-1-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

C[C@H]1[C@H](OC(=O)N1CC2=C(C=CC(=N2)N3CC(C3)(F)F)C4=C(C=CC(=C4)[C@@H]5CC5C(=O)O)OC)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

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

C[C@H]1[C@H](OC(=O)N1CC2=C(C=CC(=N2)N3CC(C3)(F)F)C4=C(C=CC(=C4)[C@@H]5CC5C(=O)O)OC)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):