Geometry & MOs

Info

ID:	166091
PubChem CID:	74636899
Reduced:	ClSN2O5H18C19 (1)
Stoich.:	ABC2D5E18F19 (1)
Weight, g/mol:	422.070321
ΔH_f, kcal/mol:	-124.01
Dipole, Da:	2.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766581
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-(2-chlorophenyl)-2-(furan-2-carbonylamino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

CSCCC(C(=O)[O-])NC(=O)C(=CC1=CC=CC=C1Cl)NC(=O)C2=CC=CO2

DOS

IR

Vibrations