Geometry & MOs

Info

ID:	89850
PubChem CID:	49965034
Reduced:	SO2N5H15C21 (1)
Stoich.:	AB2C5D15E21 (1)
Weight, g/mol:	451.04192
ΔH_f, kcal/mol:	66.54
Dipole, Da:	12.04
IP(EA), eV:	-9.02(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3R,13R,14R,16R)-3-(4-bromobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

Drug info:

PubChemData

Smile

C=CCNC1=C(C2=C(S1)C3=C(C(C(=C(O3)N)C#N)C4=CC=CC=C4)C(=O)N2)C#N

DOS

IR

Vibrations