Geometry & MOs

Info

ID:

181704

PubChem CID:

76781113

Reduced:

N5O7C45H63 (1)

Stoich.:

A5B7C45D63 (1)

Weight, g/mol:

473.14207

ΔHf, kcal/mol:

-221.65

Dipole, Da:

7.57

IP(EA), eV:

 -7.96(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[(2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl)oxy]-4-fluoroanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

Drug info:

PubChemData

Smile

CC1C2CC(C2(C)C)CC1NC(=O)C3C(C(ON3CC4=C(C(=CC=C4)C5=CC(=CC(=C5)N(C)C)C(=O)NC(CC6=CC=CC=C6O)CN(C)C)OC)CO)C(C)O

DOS

IR

Vibrations