Geometry & MOs

Info

ID:	169996
PubChem CID:	75178991
Reduced:	ClO2F3N4H16C21 (1)
Stoich.:	AB2C3D4E16F21 (1)
Weight, g/mol:	544.254652
ΔH_f, kcal/mol:	-142.1
Dipole, Da:	3.75
IP(EA), eV:	-9.21(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 2-[[2-[cyclopropyl-[9-(oxan-2-yl)purin-6-yl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)Cl)NC2=C(C=CC(=N2)C(F)(F)F)C(=O)NN=CC3=CC(=CC=C3)O

DOS

IR

Vibrations