Geometry & MOs

Info

ID:	140291
PubChem CID:	52677555
Reduced:	SN2O5C22H29 (1)
Stoich.:	AB2C5D22E29 (1)
Weight, g/mol:	432.171893
ΔH_f, kcal/mol:	-166.61
Dipole, Da:	7.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757942
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(4-methoxyphenyl)-2-[[2-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]acetyl]amino]thiophene-3-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)OC)NC(=O)C[NH+](C)C[C@H]3CCCO3

DOS

IR

Vibrations