Geometry & MOs

Info

ID:	297393
PubChem CID:	117616761
Reduced:	ClO2N5H16C19 (1)
Stoich.:	AB2C5D16E19 (1)
Weight, g/mol:	459.176976
ΔH_f, kcal/mol:	36.8
Dipole, Da:	5.96
IP(EA), eV:	-9.23(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-[2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidin-4-yl]ethane-1,2-diol

Drug info:

PubChemData

Smile

C1CC(=O)C[C@H]([C@@H]1N2C3=CC=NC(=O)C3=C(N2)NC4=CC=C(C=C4)Cl)C#N

DOS

IR

Vibrations