Geometry & MOs

Info

ID:	132802
PubChem CID:	51423682
Reduced:	ClO2N3C17H21 (1)
Stoich.:	AB2C3D17E21 (1)
Weight, g/mol:	269.12949
ΔH_f, kcal/mol:	-17.5
Dipole, Da:	10.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.040872
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-methylpyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CCC[C@H](C)[C@@]1(C(=NC(=NC1=O)NC2=CC=C(C=C2)Cl)[O-])CC

DOS

IR

Vibrations