Geometry & MOs

Info

ID:	28734
PubChem CID:	829240
Reduced:	NO2H8C9 (2)
Stoich.:	AB2C8D9 (2)
Weight, g/mol:	323.119129
ΔH_f, kcal/mol:	-86.19
Dipole, Da:	2.93
IP(EA), eV:	-9.51(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC(=O)C1=C(C(=O)N([C@H]1C2=CC=C(C=C2)O)CC3=CN=CC=C3)O

DOS

IR

Vibrations