Geometry & MOs

Info

ID:	63741
PubChem CID:	26759073
Reduced:	SN2O5C22H24 (1)
Stoich.:	AB2C5D22E24 (1)
Weight, g/mol:	428.140593
ΔH_f, kcal/mol:	-138.28
Dipole, Da:	0.89
IP(EA), eV:	-8.74(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1=C(C2=C(S1)CCCCC2)C#N)OC(=O)C3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations