Geometry & MOs

Info

ID:	435477
PubChem CID:	135191581
Reduced:	N2O5H26C27 (1)
Stoich.:	A2B5C26D27 (1)
Weight, g/mol:	443.184506
ΔH_f, kcal/mol:	-107.54
Dipole, Da:	4.06
IP(EA), eV:	-9.0(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-(2-methylbutanoyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)furan-3-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(O/C(=C\C2=CNC3=C2C=CC=N3)/C1=O)C4CCCC5=CC=CC=C5OCC4

DOS

IR

Vibrations