Geometry & MOs

Info

ID:	165079
PubChem CID:	74496537
Reduced:	N3O5C20H30 (1)
Stoich.:	A3B5C20D30 (1)
Weight, g/mol:	481.251147
ΔH_f, kcal/mol:	-103.39
Dipole, Da:	9.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828533
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-5-methyl-4-[3-(2-oxopyrrolidin-1-yl)propylamino]thieno[2,3-d]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

C[NH+](CCC1CCCCO1)CC2=NC(=NO2)C3=C(C(=C(C=C3)OC)OC)OC

DOS

IR

Vibrations