Geometry & MOs

Info

ID:	45073
PubChem CID:	10507775
Reduced:	PN5O9C26H42 (1)
Stoich.:	AB5C9D26E42 (1)
Weight, g/mol:	599.10793
ΔH_f, kcal/mol:	-496.6
Dipole, Da:	1.77
IP(EA), eV:	-9.39(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxyimino]acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-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[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCCC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)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[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCCC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):