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4800-94-6 molecular structure
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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 and InChIs

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

Cite this record

CBID:312766 http://www.chembase.cn/molecule-312766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
4800-94-6

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S3179 external link Add to cart
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Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1068087  H Acceptors
H Donor LogD (pH = 5.5) -3.1951313 
LogD (pH = 7.4) -5.9115877  Log P 0.81535685 
Molar Refractivity 112.4937 cm3 Polarizability 35.574165 Å3
Polar Surface Area 129.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
Disodium expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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