Geometry & MOs

Info

ID:	42451
PubChem CID:	8149569
Reduced:	SN2O2C18H25 (1)
Stoich.:	AB2C2D18E25 (1)
Weight, g/mol:	412.130218
ΔH_f, kcal/mol:	-23.97
Dipole, Da:	5.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756059
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(CC)[NH+]1CC2=C(N(C1)C(=O)C3=CC=CO3)SC(=C2C)C

DOS

IR

Vibrations