Geometry & MOs

Info

ID:	441726
PubChem CID:	135242047
Reduced:	ClOSN7C21H26 (1)
Stoich.:	ABCD7E21F26 (1)
Weight, g/mol:	486.1928
ΔH_f, kcal/mol:	42.44
Dipole, Da:	2.01
IP(EA), eV:	-8.71(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]-3-methylpentanoic acid

Drug info:

PubChemData

Smile

C[C@H]1C(C2(CCN(CC2)C3=NC(=C(N4C3=CC=N4)SC5=C(C(=NC=C5)N)Cl)C)CO1)N

DOS

IR

Vibrations