Geometry & MOs

Info

ID:	165003
PubChem CID:	74482433
Reduced:	O2S2N4C27H39 (1)
Stoich.:	A2B2C4D27E39 (1)
Weight, g/mol:	325.126043
ΔH_f, kcal/mol:	-35.45
Dipole, Da:	9.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.049377
Charge, e:	-1

Chem-info

IUPAC name:

2-[[4-amino-6-(2,6-dimethylmorpholin-4-yl)-5-nitropyrimidin-2-yl]amino]acetate

Drug info:

PubChemData

Smile

CCCCC(CC)CN1C(=O)C(=CC2=C(N=C3C=CC(=C[NH+]3C2=O)C)N(CCC)CCC)SC1=S

DOS

IR

Vibrations