Geometry & MOs

Info

ID:	182767
PubChem CID:	76936559
Reduced:	NO4C16H23 (1)
Stoich.:	AB4C16D23 (1)
Weight, g/mol:	277.11365
ΔH_f, kcal/mol:	-142.8
Dipole, Da:	6.7
IP(EA), eV:	-8.5(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N(CCOC)CCOC)C=CC(=O)O

DOS

IR

Vibrations