Geometry & MOs

Info

ID:

418453

PubChem CID:

135104906

Reduced:

OF2N2C9H11 (2)

Stoich.:

AB2C2D9E11 (2)

Weight, g/mol:

385.193632

ΔHf, kcal/mol:

-239.9

Dipole, Da:

4.89

IP(EA), eV:

 -8.78(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,6R,7aR)-6-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

Drug info:

PubChemData

Smile

CC1=C(N=CN1)CN(CCN(C)C)C(=O)C2=CC=CC=C2OC(C(F)F)(F)F

DOS

IR

Vibrations