Geometry & MOs

Info

ID:

42863

PubChem CID:

8150112

Reduced:

OSN3C21H28 (1)

Stoich.:

ABC3D21E28 (1)

Weight, g/mol:

369.187484

ΔHf, kcal/mol:

-22.86

Dipole, Da:

7.73

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.854121

Charge, e:

 0

Chem-info

IUPAC name:

10-[(1-adamantylmethylamino)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

C1CC2=C(C1)SC3=C2C(=O)NC(=N3)C[NH2+]CC45CC6CC(C4)CC(C6)C5

DOS

IR

Vibrations