Geometry & MOs

Info

ID:	51059
PubChem CID:	12013677
Reduced:	BrNH18C20 (1)
Stoich.:	ABC18D20 (1)
Weight, g/mol:	508.15537
ΔH_f, kcal/mol:	77.52
Dipole, Da:	3.45
IP(EA), eV:	-8.5(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S,5R,7R)-8-benzoyl-4-chloro-5-(4-methoxyphenyl)-7-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

Drug info:

PubChemData

Smile

C=CCC(C1=CC=CC2=CC=CC=C21)NC3=CC=C(C=C3)Br

DOS

IR

Vibrations