Geometry & MOs

Info

ID:	133497
PubChem CID:	51536473
Reduced:	ClNO3H6C9 (2)
Stoich.:	ABC3D6E9 (2)
Weight, g/mol:	337.122655
ΔH_f, kcal/mol:	-124.84
Dipole, Da:	7.12
IP(EA), eV:	-10.31(-2.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OCC1=CC(=CC=C1)[N+](=O)[O-])N2C(=O)C3=CC(=C(C=C3C2=O)Cl)Cl

DOS

IR

Vibrations