Geometry & MOs

Info

ID:	133376
PubChem CID:	51517618
Reduced:	ClO3N5H11C19 (1)
Stoich.:	AB3C5D11E19 (1)
Weight, g/mol:	406.176681
ΔH_f, kcal/mol:	47.01
Dipole, Da:	8.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.844066
Charge, e:	-1

Chem-info

IUPAC name:

2-[2-amino-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidin-4-yl]-5-methoxy-4-propylphenolate

Drug info:

PubChemData

Smile

C1[C@@H](N2C(=NC(=N2)N3C(=O)C4=CC=CC=C4C3=O)N=C1[O-])C5=CC=C(C=C5)Cl

DOS

IR

Vibrations