Geometry & MOs

Info

ID:	235335
PubChem CID:	92309460
Reduced:	SN3O3C23H25 (1)
Stoich.:	AB3C3D23E25 (1)
Weight, g/mol:	423.161663
ΔH_f, kcal/mol:	-73.44
Dipole, Da:	9.04
IP(EA), eV:	-8.69(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[(1R)-1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]carbamoylamino]benzoate

Drug info:

PubChemData

Smile

C[C@@H](C1=C(SC2=C1CCCC2)N3C=CC=C3)NC(=O)NC4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations