Geometry & MOs

Info

ID:	245117
PubChem CID:	99437558
Reduced:	O2N5C21H21 (1)
Stoich.:	A2B5C21D21 (1)
Weight, g/mol:	452.148455
ΔH_f, kcal/mol:	25.35
Dipole, Da:	13.74
IP(EA), eV:	-8.49(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[[(3R)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl]amino]phenyl]pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C/C(=O)NC2=CC=C(C=C2)N3C=CC(=N3)C(=O)N

DOS

IR

Vibrations