Geometry & MOs

Info

ID:	442296
PubChem CID:	135251099
Reduced:	FSO3N7C30H36 (1)
Stoich.:	ABC3D7E30F36 (1)
Weight, g/mol:	518.096615
ΔH_f, kcal/mol:	-77.76
Dipole, Da:	10.84
IP(EA), eV:	-8.28(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[(2-chloro-6-fluorophenyl)methoxy]-4-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]propanoic acid

Drug info:

PubChemData

Smile

CC[C@@H](C(=O)NC1=CC=CC2=C1NC=C2C3=NC(=NC=C3C)NC4=C(C(=CC=C4)S(=O)(=O)C)F)N5CCN(C[C@H]5C)C

DOS

IR

Vibrations