Geometry & MOs

Info

ID:	50342
PubChem CID:	12012863
Reduced:	PN2O4F6C20H27 (1)
Stoich.:	AB2C4D6E20F27 (1)
Weight, g/mol:	252.126263
ΔH_f, kcal/mol:	-587.3
Dipole, Da:	13.53
IP(EA), eV:	-9.69(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(6E)-4-methyl-6-(1,2,3,5-tetrahydro-1,5-benzodiazepin-4-ylidene)cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CCCC[N+]1=CN(C=C1)CCOC(=O)CCCOC2=CC=CC=C2C=O.F[P-](F)(F)(F)(F)F

DOS

IR

Vibrations