Geometry & MOs

Info

ID:	42862
PubChem CID:	8150111
Reduced:	SN3O3C22H25 (1)
Stoich.:	AB3C3D22E25 (1)
Weight, g/mol:	370.195309
ΔH_f, kcal/mol:	-93.71
Dipole, Da:	3.67
IP(EA), eV:	-8.57(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-adamantylmethyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)CN4CCC(CC4)C(=O)OC)C

DOS

IR

Vibrations