Geometry & MOs

Info

ID:

133095

PubChem CID:

51476795

Reduced:

O2N7C19H30 (1)

Stoich.:

A2B7C19D30 (1)

Weight, g/mol:

431.115107

ΔHf, kcal/mol:

-20.1

Dipole, Da:

15.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.796985

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-amino-2-[(2,6-dimethoxybenzoyl)oxymethyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=C(N=C3N2CC(=NN3CC[NH+]4CCCCC4)C)N(C1=O)C

DOS

IR

Vibrations