Geometry & MOs

Info

ID:	426164
PubChem CID:	135141705
Reduced:	FOSN4H21C24 (1)
Stoich.:	ABCD4E21F24 (1)
Weight, g/mol:	361.162412
ΔH_f, kcal/mol:	95.64
Dipole, Da:	7.3
IP(EA), eV:	-9.16(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S,6S,7S)-1-[dimethylamino(methoxy)methyl]-5-(5-ethynyl-2-fluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-amine

Drug info:

PubChemData

Smile

CC1C2C1(SC(=NC2C3=C(C=CC(=C3)C#CC4=CC=C(C=C4)C#N)F)N)C(=O)N(C)C

DOS

IR

Vibrations