Geometry & MOs

Info

ID:

85179

PubChem CID:

49872214

Reduced:

O3N4C20H21 (2)

Stoich.:

A3B4C20D21 (2)

Weight, g/mol:

386.174276

ΔHf, kcal/mol:

-135.06

Dipole, Da:

5.68

IP(EA), eV:

 -8.86(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[(1S)-1-amino-2-pyridin-2-ylethyl]phenyl]-N,N-dimethyl-1,2-benzoxazole-7-carboxamide

Drug info:

PubChemData

Smile

COC(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C3=NC4=C(N3)C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)C9(CC9)NC(=O)OC

DOS

IR

Vibrations