Geometry & MOs

Info

ID:	138640
PubChem CID:	52399187
Reduced:	N2O2C21H35 (1)
Stoich.:	A2B2C21D35 (1)
Weight, g/mol:	345.125946
ΔH_f, kcal/mol:	-79.03
Dipole, Da:	0.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753085
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(2S)-3-methylbutan-2-yl]pyrazol-3-yl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide

Drug info:

PubChemData

Smile

C[C@H](CN(CC1=CC=CC=C1)C(=O)CC2CC[NH+](CC2)C(C)C)CO

DOS

IR

Vibrations