Geometry & MOs

Info

ID:	440054
PubChem CID:	135229939
Reduced:	FN2C12H17 (1)
Stoich.:	AB2C12D17 (1)
Weight, g/mol:	543.262123
ΔH_f, kcal/mol:	-20.71
Dipole, Da:	1.89
IP(EA), eV:	-8.31(0.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-1-[[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-methylidene-1,4-diazepan-2-ylidene]amino]prop-1-enyl]phenyl]-(4-methylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CN1CCC(C1)N(C)C2=CC=CC=C2F

DOS

IR

Vibrations