Geometry & MOs

Info

ID:	164793
PubChem CID:	74453909
Reduced:	O2N4C21H25 (1)
Stoich.:	A2B4C21D25 (1)
Weight, g/mol:	458.152495
ΔH_f, kcal/mol:	15.87
Dipole, Da:	6.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.017222
Charge, e:	0

Chem-info

IUPAC name:

[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

Drug info:

PubChemData

Smile

C1CC(N(C1)C2=[NH+]C=C(C=C2)C3=NC(=NO3)CCCC4=CC=CC=C4)CO

DOS

IR

Vibrations