Geometry & MOs

Info

ID:	27602
PubChem CID:	822501
Reduced:	ClNO3C15H16 (1)
Stoich.:	ABC3D15E16 (1)
Weight, g/mol:	293.081871
ΔH_f, kcal/mol:	-119.97
Dipole, Da:	2.84
IP(EA), eV:	-8.98(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)Cl

DOS

IR

Vibrations