Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Benzoic acids

Organic compounds


Benzene and substituted derivatives

Benzoic acids and derivatives

Calculated Property

kind Value Source
logP 1.22 ALOGPS
logS -4 ALOGPS
Water Solubility 2.97e-02 g/l ALOGPS
logP 2.3 ChemAxon
IUPAC Name 3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid ChemAxon
Traditional IUPAC Name 3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid ChemAxon
Molecular Weight 319.141 ChemAxon
Monoisotopic Weight 319.068573719 ChemAxon
SMILES [H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC(=CC=C1)C(O)=O ChemAxon
Molecular Formula C14H14BNO5S ChemAxon
InChI InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1 ChemAxon
Polar Surface Area (PSA) 106.86 ChemAxon
Refractivity 76.53 ChemAxon
Polarizability 31.81 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 4.03 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Beta-lactamase : in Escherichia coli (strain K12)
  • Beta-lactamase TEM : in Escherichia coli
  • Beta-lactamase : in Escherichia coli