Geometry & MOs

Info

ID:	30861
PubChem CID:	842027
Reduced:	ClNO3C17H18 (1)
Stoich.:	ABC3D17E18 (1)
Weight, g/mol:	316.153541
ΔH_f, kcal/mol:	-89.71
Dipole, Da:	4.16
IP(EA), eV:	-8.94(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (4S)-6-amino-5-cyano-2-methyl-4-(1,3,5-trimethylpyrazol-4-yl)-4H-pyran-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H](C1=CC=C(C=C1)OC)NC(=O)COC2=CC=CC=C2Cl

DOS

IR

Vibrations