Geometry & MOs

Info

ID:	165332
PubChem CID:	74534096
Reduced:	SN2O5C20H27 (1)
Stoich.:	AB2C5D20E27 (1)
Weight, g/mol:	431.200454
ΔH_f, kcal/mol:	-190.41
Dipole, Da:	4.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755502
Charge, e:	-1

Chem-info

IUPAC name:

2-[[3-(cyclopentylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C3CCCCC3C(=O)[O-]

DOS

IR

Vibrations