Geometry & MOs

Info

ID:	218797
PubChem CID:	85089983
Reduced:	S3O5N8C17H18 (1)
Stoich.:	A3B5C8D17E18 (1)
Weight, g/mol:	510.215472
ΔH_f, kcal/mol:	-30.91
Dipole, Da:	4.38
IP(EA), eV:	-9.21(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[2-[3-hydroxy-4-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O)CSCCC4=NNN=C4

DOS

IR

Vibrations