Geometry & MOs

Info

ID:	173611
PubChem CID:	75662401
Reduced:	ON5C22H32 (1)
Stoich.:	AB5C22D32 (1)
Weight, g/mol:	421.133437
ΔH_f, kcal/mol:	-17.43
Dipole, Da:	4.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.946788
Charge, e:	-1

Chem-info

IUPAC name:

6-(4-methoxyphenyl)-3-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]sulfanyl-1,2,4-triazin-5-olate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)C(C)N2CCN(CC2)C3=[NH+]C(=NC(=C3)C)C(C)C

DOS

IR

Vibrations