Geometry & MOs

Info

ID:

299933

PubChem CID:

117958551

Reduced:

N4O11C71H94 (1)

Stoich.:

A4B11C71D94 (1)

Weight, g/mol:

438.13195

ΔHf, kcal/mol:

-364.12

Dipole, Da:

20.35

IP(EA), eV:

 -6.88(-1.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S)-1-[[6-amino-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-4-yl]amino]ethyl]-5-chloro-3-cyclopropylquinazolin-4-one

Drug info:

PubChemData

Smile

CC(CCCC1=CC=CC=C1)C(=O)CCCCC[C@@H]2CC(=O)[C@@H]3CCCN3C(=O)COC(=O)[C@@H](CC(=O)[C@@H](CC(=O)C(CC(=O)C[C@H](CC2=O)C(=O)N4CCC[C@H]4C(=O)C)CCCC5=CC=CC=N5)CCCCN(C)C)CC6=CCC7=CC=CC=C76

DOS

IR

Vibrations