Geometry & MOs

Info

ID:	140664
PubChem CID:	52738683
Reduced:	ClN2O2C20H26 (1)
Stoich.:	AB2C2D20E26 (1)
Weight, g/mol:	459.160577
ΔH_f, kcal/mol:	-52.27
Dipole, Da:	5.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.113682
Charge, e:	0

Chem-info

IUPAC name:

3,5-difluoro-N-[3-hydroxy-4-[4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbonyl]phenyl]benzamide

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)Cl)C(=O)NC[C@@H](C2=CC=CC=C2)[NH+](C)C

DOS

IR

Vibrations