Geometry & MOs

Info

ID:	183426
PubChem CID:	77021592
Reduced:	NSO3C13H15 (1)
Stoich.:	ABC3D13E15 (1)
Weight, g/mol:	291.092915
ΔH_f, kcal/mol:	-101.91
Dipole, Da:	7.82
IP(EA), eV:	-9.01(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-methyl-4-(thiolane-3-carbonylamino)phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C=CC(=O)O)NC(=O)CSC

DOS

IR

Vibrations