Geometry & MOs

Info

ID:

448141

PubChem CID:

135288758

Reduced:

Cl2O2N8H20C29 (1)

Stoich.:

A2B2C8D20E29 (1)

Weight, g/mol:

649.00316

ΔHf, kcal/mol:

112.4

Dipole, Da:

2.79

IP(EA), eV:

 -9.32(-1.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-N-(6-bromo-1,2-benzoxazol-3-yl)-2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=NC=CN=C3C=C2)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)Cl

DOS

IR

Vibrations