Geometry & MOs

Info

ID:	166202
PubChem CID:	74649858
Reduced:	O2N3C24H38 (1)
Stoich.:	A2B3C24D38 (1)
Weight, g/mol:	465.066238
ΔH_f, kcal/mol:	-93.89
Dipole, Da:	5.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755084
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-5-(furan-2-yl)-N-methyl-N-[(4-oxo-4aH-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(C)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3)C

DOS

IR

Vibrations