Geometry & MOs

Info

ID:	41863
PubChem CID:	8147375
Reduced:	NO4C19H32 (1)
Stoich.:	AB4C19D32 (1)
Weight, g/mol:	415.102434
ΔH_f, kcal/mol:	-160.43
Dipole, Da:	3.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754845
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[(4S)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCCC[C@@H](CC)C[NH2+]C[C@H](COC1=CC=CC(=C1)C(=O)OC)O

DOS

IR

Vibrations