Geometry & MOs

Info

ID:	414564
PubChem CID:	135087523
Reduced:	N3O4C18H27 (1)
Stoich.:	A3B4C18D27 (1)
Weight, g/mol:	421.157246
ΔH_f, kcal/mol:	-147.72
Dipole, Da:	6.61
IP(EA), eV:	-9.36(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethyl-7-[[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2O)C(=O)CCN3CCCCCC3=O

DOS

IR

Vibrations