Geometry & MOs

Info

ID:	42452
PubChem CID:	8149571
Reduced:	ClO3N4C21H21 (1)
Stoich.:	AB3C4D21E21 (1)
Weight, g/mol:	412.130218
ΔH_f, kcal/mol:	-53.24
Dipole, Da:	3.15
IP(EA), eV:	-9.11(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[5-amino-1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]-1-[(2-chlorophenyl)methyl]-3-hydroxyindol-2-one

Drug info:

PubChemData

Smile

CC1=NN(C(=C1[C@@]2(C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4Cl)O)N)CCO

DOS

IR

Vibrations