Geometry & MOs

Info

ID:	328961
PubChem CID:	126729602
Reduced:	NH13C19 (2)
Stoich.:	AB13C19 (2)
Weight, g/mol:	385.098394
ΔH_f, kcal/mol:	243.56
Dipole, Da:	3.83
IP(EA), eV:	-8.39(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[[3-hydroxy-6-(hydroxymethyl)-4-sulfanyl-4H-pyran-2-yl]methylamino]phenyl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)C3=CC(=NC4=C3C=CC5C4C=CC=C5)C6=CC=C(C=C6)C7=CC8=CC=CC=C8N=C7

DOS

IR

Vibrations