Geometry & MOs

Info

ID:	173138
PubChem CID:	75603855
Reduced:	FN2O6H13C19 (1)
Stoich.:	AB2C6D13E19 (1)
Weight, g/mol:	447.22704
ΔH_f, kcal/mol:	-231.44
Dipole, Da:	5.55
IP(EA), eV:	-9.64(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-cyano-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazol-2-yl]amino]butanoic acid

Drug info:

PubChemData

Smile

C1C(C(=O)NC(=O)N1CC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=CC=C4O)F

DOS

IR

Vibrations