Geometry & MOs

Info

ID:	420729
PubChem CID:	135114729
Reduced:	NOC5H7 (3)
Stoich.:	ABC5D7 (3)
Weight, g/mol:	302.179442
ΔH_f, kcal/mol:	-94.84
Dipole, Da:	3.95
IP(EA), eV:	-9.4(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5-fluoro-2-methylphenyl)-(4-pent-2-ynyl-1,4-diazepan-1-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC2(CCN(CC2)C(=O)C3=COC(=N3)CN)OCC1

DOS

IR

Vibrations