Geometry & MOs

Info

ID:	29058
PubChem CID:	831363
Reduced:	N4O4C13H16 (1)
Stoich.:	A4B4C13D16 (1)
Weight, g/mol:	313.027249
ΔH_f, kcal/mol:	-121.95
Dipole, Da:	3.09
IP(EA), eV:	-9.4(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C=C(C)N1C=C2C(=N1)N(C(=O)N(C2=O)C)C

DOS

IR

Vibrations