Geometry & MOs

Info

ID:	436902
PubChem CID:	135212761
Reduced:	O3N4C27H28 (1)
Stoich.:	A3B4C27D28 (1)
Weight, g/mol:	427.189592
ΔH_f, kcal/mol:	-24.81
Dipole, Da:	2.58
IP(EA), eV:	-9.33(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6S,8S)-8-(hydroxymethyl)-7-[4-(2-methylphenyl)phenyl]-4-(pyridine-3-carbonyl)-1,4-diazabicyclo[4.2.0]octan-2-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CCN(CC(=O)N4[C@@H]3COC)C(=O)C5=NC=CN=C5

DOS

IR

Vibrations