Geometry & MOs

Info

ID:	89840
PubChem CID:	49964968
Reduced:	OSCl2N4H12C19 (1)
Stoich.:	ABC2D4E12F19 (1)
Weight, g/mol:	451.04192
ΔH_f, kcal/mol:	68.2
Dipole, Da:	4.47
IP(EA), eV:	-9.11(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,3S,13R,14S,16S)-3-(4-bromobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1NC(=O)CSC2=C(C=CC(=N2)C3=CC=NC=C3)C#N)Cl)Cl

DOS

IR

Vibrations