Geometry & MOs

Info

ID:

445101

PubChem CID:

135264535

Reduced:

ClNOSH16C18 (1)

Stoich.:

ABCDE16F18 (1)

Weight, g/mol:

743.444427

ΔHf, kcal/mol:

4.72

Dipole, Da:

1.36

IP(EA), eV:

 -8.59(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-tert-butyl-N-[(2S)-1-[4-(hydroxymethoxymethyl)piperidin-1-yl]-1-oxo-3-[4-[5-[4-(4-propylcyclohexyl)piperidin-1-yl]pyrimidin-2-yl]phenyl]propan-2-yl]thiophene-2-carboxamide

Drug info:

PubChemData

Smile

CC(=O)CCSC1=CC=CC=C1C2=C(C=C3C(=C2)C=CN3)Cl

DOS

IR

Vibrations