Geometry & MOs

Info

ID:	176701
PubChem CID:	76083968
Reduced:	BN2O13C35H57 (1)
Stoich.:	AB2C13D35E57 (1)
Weight, g/mol:	274.044585
ΔH_f, kcal/mol:	-655.51
Dipole, Da:	12.39
IP(EA), eV:	-8.94(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-acetamido-3-(4-cyano-2-sulfanylidenebutyl)sulfanylpropanoic acid

Drug info:

PubChemData

Smile

B(C=CCOC1(CC(C(=O)C(C2C(C(OC(=O)C(C(=O)C(C1OC3C(C(CC(O3)C)N(C)C)OC(=O)C)C)C)CC)(OC(=O)N2)C)C)C)C)(O)O

DOS

IR

Vibrations