Geometry & MOs

Info

ID:	309525
PubChem CID:	126546899
Reduced:	NO5C22H27 (1)
Stoich.:	AB5C22D27 (1)
Weight, g/mol:	758.215232
ΔH_f, kcal/mol:	-168.62
Dipole, Da:	5.56
IP(EA), eV:	-9.24(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[butyl-[(1-ethyl-4-hydroxy-6,7-dioxo-2H-cinnolin-3-yl)methyl]amino]methyl]-8-oxo-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

CC(CC1=CC(=C(C=C1)OC)C(=O)N)[C@]23C[C@@H](C(=O)C=C2OCO3)C(C)C=C

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(CC1=CC(=C(C=C1)OC)C(=O)N)[C@]23C[C@@H](C(=O)C=C2OCO3)C(C)C=C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):