Geometry & MOs

Info

ID:	135321
PubChem CID:	51851159
Reduced:	N4O4C13H15 (1)
Stoich.:	A4B4C13D15 (1)
Weight, g/mol:	292.117155
ΔH_f, kcal/mol:	-101.29
Dipole, Da:	4.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755313
Charge, e:	0

Chem-info

IUPAC name:

(1R,6R)-6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

CN1C(=C(C=N1)NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])C(=O)N

DOS

IR

Vibrations