Geometry & MOs

Info

ID:	189779
PubChem CID:	77903577
Reduced:	N3H16C17 (1)
Stoich.:	A3B16C17 (1)
Weight, g/mol:	618.178435
ΔH_f, kcal/mol:	106.48
Dipole, Da:	4.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.911957
Charge, e:	0

Chem-info

IUPAC name:

6-[[2-[[benzyl-(3,4-dihydroxybenzoyl)carbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[N+]2=C(C=CN=N2)CC3=CC=CC=C3

DOS

IR

Vibrations