disodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 312766
• Molecular Formular: C17H16N2Na2O6S
• Molecular Mass: 422.36328
• Monoisotopic Mass: 422.0524458
• SMILES: N12[C@H](C(S[C@@H]1[C@@H](C2=O)NC(=O)C(c1ccccc1)C(=O)[O-])(C)C)C(=O)[O-].[Na+].[Na+]
• Canonical SMILES: O=C(C(c1ccccc1)C(=O)[O-])N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Na+].[Na+]
• InChI: InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1
• InChIKey: RTYJTGSCYUUYAL-YCAHSCEMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: disodium carbenicillin(2-)
• Synonyms: Carbenicillin disodium

Database IDs

• CAS Number: 4800-94-6

CALCULATED PROPERTIES

• Acid pKa: 3.1068087
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1951313
• LogD (pH = 7.4): -5.9115877
• Log P: 0.81535685
• Molar Refractivity: 112.4937 cm^3
• Polarizability: 35.574165 Å^3
• Polar Surface Area: 129.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Disodium