Geometry & MOs

Info

ID:	426406
PubChem CID:	135143915
Reduced:	BrSF2O2N6C23H23 (1)
Stoich.:	ABC2D2E6F23G23 (1)
Weight, g/mol:	453.215138
ΔH_f, kcal/mol:	-20.42
Dipole, Da:	7.5
IP(EA), eV:	-8.57(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-3,5-dimethylphenyl]-5,7-dimethoxychromen-4-one

Drug info:

PubChemData

Smile

CC1(C(=NC(CS1=O)C2=C(C=CC(=C2)/C=C(/C3=CN=C(C=N3)OCCN4C=C(C=N4)Br)\F)F)N)C

DOS

IR

Vibrations