Geometry & MOs

Info

ID:	149325
PubChem CID:	53788997
Reduced:	ClS2O3N7C15H20 (1)
Stoich.:	AB2C3D7E15F20 (1)
Weight, g/mol:	421.094371
ΔH_f, kcal/mol:	46.46
Dipole, Da:	5.03
IP(EA), eV:	-8.91(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(N=C1)CSCCN=C(C[N+](=O)[O-])NCCSCC2=NNNC2=O)Cl

DOS

IR

Vibrations