Geometry & MOs

Info

ID:	151970
PubChem CID:	56310804
Reduced:	N2O2C13H16 (2)
Stoich.:	A2B2C13D16 (2)
Weight, g/mol:	463.233188
ΔH_f, kcal/mol:	-97.71
Dipole, Da:	6.19
IP(EA), eV:	-8.57(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N(CCC#N)C(=O)CN2CCN(CC2C)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations