Geometry & MOs

Info

ID:

245106

PubChem CID:

99437493

Reduced:

N4O4C23H28 (1)

Stoich.:

A4B4C23D28 (1)

Weight, g/mol:

493.214761

ΔHf, kcal/mol:

-149.03

Dipole, Da:

4.75

IP(EA), eV:

 -8.84(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-1-[[4-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]phenyl]methyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

C1C[C@H](CN(C1)CC2=CC=C(C=C2)NC(=O)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)C(=O)N

DOS

IR

Vibrations