Geometry & MOs

Info

ID:	320367
PubChem CID:	126659902
Reduced:	FOSN3C21H22 (1)
Stoich.:	ABCD3E21F22 (1)
Weight, g/mol:	179.1674
ΔH_f, kcal/mol:	-6.85
Dipole, Da:	5.19
IP(EA), eV:	-7.73(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-1-tert-butyl-2-ethynylazepane

Drug info:

PubChemData

Smile

C1CCCN(CC1)C2=CC=C(C2)/C=C/3\C(=O)N=C(S3)NC4=CC=C(C=C4)F

DOS

IR

Vibrations