Geometry & MOs

Info

ID:	435658
PubChem CID:	135192086
Reduced:	NC12H15 (1)
Stoich.:	AB12C15 (1)
Weight, g/mol:	516.06584
ΔH_f, kcal/mol:	50.25
Dipole, Da:	1.94
IP(EA), eV:	-9.43(0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2-iodophenyl)methyl]-N-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC=NC(C)(C=C)C1=CC=CC=C1

DOS

IR

Vibrations