Geometry & MOs

Info

ID:	81889
PubChem CID:	49855308
Reduced:	SCl2F2N2O12C58H68 (1)
Stoich.:	AB2C2D2E12F58G68 (1)
Weight, g/mol:	441.194008
ΔH_f, kcal/mol:	-574.27
Dipole, Da:	7.81
IP(EA), eV:	-8.89(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-methoxy-4-phenyl-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chromen-2-one

Drug info:

Smile

CC1=C(C=CC(=C1)C2=CC=CC=C2[C@@H](C)OC[C@@H](CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O)C(=O)O.CC1=C(C=CC(=C1)C2=CC=CC=C2[C@@H](C)OC[C@@H](CNC(C)(C)CC3=CC(=C(C=C3)Cl)F)O)C(=O)O.OS(=O)(=O)O

DOS

IR

Vibrations