Geometry & MOs

Info

ID:	162810
PubChem CID:	57570980
Reduced:	S2N6O7C52H64 (1)
Stoich.:	A2B6C7D52E64 (1)
Weight, g/mol:	275.115758
ΔH_f, kcal/mol:	-174.47
Dipole, Da:	3.54
IP(EA), eV:	-8.42(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 5-[3-(dimethylamino)prop-1-ynyl]benzene-1,3-dicarboxylate

Drug info:

Smile

C/C=C/1\C[C@H]2C=NC3=CC(=C(C=C3C(=O)N2C1)OC)OCC4=CC(=CC(=C4)CCCN5CCN(CC5)C(=O)CCC(C)(C)SSC)COC6=C(C=C7C(=C6)N=C[C@@H]8C/C(=C\C)/CN8C7=O)OC

DOS

IR

Vibrations