Geometry & MOs

Info

ID:	239264
PubChem CID:	93166213
Reduced:	ClSN2O4C28H31 (1)
Stoich.:	ABC2D4E28F31 (1)
Weight, g/mol:	526.169306
ΔH_f, kcal/mol:	-109.45
Dipole, Da:	3.55
IP(EA), eV:	-9.03(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC[C@@H](C)N(CC(=O)N1CCC2=C([C@H]1COC3=CC=C(C=C3)Cl)C=CS2)C(=O)C4=CC=C(C=C4)OC

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC[C@@H](C)N(CC(=O)N1CCC2=C([C@H]1COC3=CC=C(C=C3)Cl)C=CS2)C(=O)C4=CC=C(C=C4)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):