Geometry & MOs

Info

ID:	136944
PubChem CID:	52127396
Reduced:	FO3N8C22H25 (1)
Stoich.:	AB3C8D22E25 (1)
Weight, g/mol:	407.137573
ΔH_f, kcal/mol:	11.61
Dipole, Da:	3.44
IP(EA), eV:	-9.08(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=NOC(=C2C1)NC3=NC(=NC(=C3[N+](=O)[O-])N)N4CCN(CC4)C5=CC=CC=C5F

DOS

IR

Vibrations