Geometry & MOs

Info

ID:	17202
PubChem CID:	487710
Reduced:	FSN5O9C36H38 (1)
Stoich.:	ABC5D9E36F38 (1)
Weight, g/mol:	735.237427
ΔH_f, kcal/mol:	-289.89
Dipole, Da:	14.81
IP(EA), eV:	-8.76(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-3-[[[(1S)-1-[(3R)-1-(3-carboxy-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinolin-7-yl)pyrrolidin-3-yl]ethyl]amino]methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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]([C@@H]1CCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F)NCC5=C(N6C([C@@H](C6=O)NC(=O)COC7=CC=CC=C7)SC5)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

C[C@@H]([C@@H]1CCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F)NCC5=C(N6C([C@@H](C6=O)NC(=O)COC7=CC=CC=C7)SC5)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):