Geometry & MOs

Info

ID:	147141
PubChem CID:	53786794
Reduced:	O8C25H32 (1)
Stoich.:	A8B25C32 (1)
Weight, g/mol:	881.12687
ΔH_f, kcal/mol:	-354.74
Dipole, Da:	1.87
IP(EA), eV:	-9.9(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(6,7-diacetyloxy-2-methyl-4-oxochromene-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-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

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)C(CC(=O)O)O)C=CC4=CC(=O)CC[C@]34C(CC(=O)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@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)C(CC(=O)O)O)C=CC4=CC(=O)CC[C@]34C(CC(=O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):