Geometry & MOs

Info

ID:	40269
PubChem CID:	8143846
Reduced:	SN4C18H27 (1)
Stoich.:	AB4C18D27 (1)
Weight, g/mol:	375.161663
ΔH_f, kcal/mol:	72.87
Dipole, Da:	7.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794020
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2C)C[NH+]3CCCC3

DOS

IR

Vibrations