Geometry & MOs

Info

ID:	328365
PubChem CID:	126701172
Reduced:	BrNSH14C24 (1)
Stoich.:	ABCD14E24 (1)
Weight, g/mol:	499.08552
ΔH_f, kcal/mol:	115.5
Dipole, Da:	1.99
IP(EA), eV:	-8.4(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[5-(6-bromo-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-2-yl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]carbamate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=C(C=CC(=C3)Br)C4=C2C5=C(C=C4)SC6=CC=CC=C65

DOS

IR

Vibrations