Geometry & MOs

Info

ID:	30937
PubChem CID:	853841
Reduced:	NOCl3H8C13 (1)
Stoich.:	ABC3D8E13 (1)
Weight, g/mol:	273.136493
ΔH_f, kcal/mol:	-16.3
Dipole, Da:	1.27
IP(EA), eV:	-9.32(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,6S)-6-[(3,4-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)Cl)NC(=O)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations