Geometry & MOs

Info

ID:	37986
PubChem CID:	8026243
Reduced:	ClO2N4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	406.182733
ΔH_f, kcal/mol:	-25.36
Dipole, Da:	8.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.762714
Charge, e:	0

Chem-info

IUPAC name:

N-(2,3-dihydro-1H-inden-5-yl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC[NH+](CC1=NC(=O)C2=CC=CC=C2N1)CC(=O)N[C@@H](C)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations