Geometry & MOs

Info

ID:	44746
PubChem CID:	10505722
Reduced:	N3F4O5C23H31 (1)
Stoich.:	A3B4C5D23E31 (1)
Weight, g/mol:	505.1849
ΔH_f, kcal/mol:	-436.75
Dipole, Da:	2.07
IP(EA), eV:	-9.48(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

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

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(C(F)(F)F)O)NC(=O)OC2=CC=C(C=C2)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

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C(C)C)C(C(F)(F)F)O)NC(=O)OC2=CC=C(C=C2)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):