Geometry & MOs

Info

ID:	174570
PubChem CID:	75787467
Reduced:	SO2N4C22H25 (1)
Stoich.:	AB2C4D22E25 (1)
Weight, g/mol:	407.137573
ΔH_f, kcal/mol:	20.73
Dipole, Da:	10.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.044546
Charge, e:	0

Chem-info

IUPAC name:

2-[[6-amino-2-(1-methoxypropan-2-ylamino)-5-nitropyrimidin-4-yl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2C1NC(=O)C3CC[NH+](CC3)CC4=NN=C(O4)C5=CC=CS5

DOS

IR

Vibrations