Geometry & MOs

Info

ID:

41914

PubChem CID:

8147818

Reduced:

FOSN3C23H23 (1)

Stoich.:

ABCD3E23F23 (1)

Weight, g/mol:

371.146762

ΔHf, kcal/mol:

4.53

Dipole, Da:

5.55

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756855

Charge, e:

 0

Chem-info

IUPAC name:

10-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

CC(C)[C@H](C1=CC=C(C=C1)F)[NH2+]CC2=NC3=C(C(=CS3)C4=CC=CC=C4)C(=O)N2

DOS

IR

Vibrations