Geometry & MOs

Info

ID:	189094
PubChem CID:	77817601
Reduced:	NCl2O2C12H13 (1)
Stoich.:	AB2C2D12E13 (1)
Weight, g/mol:	399.134969
ΔH_f, kcal/mol:	-61.49
Dipole, Da:	1.84
IP(EA), eV:	-9.55(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC(C(C#N)C1CC=C(C(=C1)Cl)Cl)C(=O)OC

DOS

IR

Vibrations