Geometry & MOs

Info

ID:	30724
PubChem CID:	841769
Reduced:	ClNO4C15H16 (1)
Stoich.:	ABC4D15E16 (1)
Weight, g/mol:	309.076786
ΔH_f, kcal/mol:	-149.11
Dipole, Da:	4.91
IP(EA), eV:	-8.84(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,6R)-6-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O

DOS

IR

Vibrations