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7177-48-2 molecular structure
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(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate

ChemBase ID: 312971
Molecular Formular: C16H25N3O7S
Molecular Mass: 403.4506
Monoisotopic Mass: 403.14132116
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)N.O.O.O
Canonical SMILES:
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O
InChI:
InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1
InChIKey:
RXDALBZNGVATNY-CWLIKTDRSA-N

Cite this record

CBID:312971 http://www.chembase.cn/molecule-312971.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate
IUPAC Traditional name
ampicillin trihydrate
Synonyms
Ampicillin Trihydrate
CAS Number
7177-48-2

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4148 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2380536  H Acceptors
H Donor LogD (pH = 5.5) -2.0056438 
LogD (pH = 7.4) -2.2605202  Log P -2.0066502 
Molar Refractivity 87.5235 cm3 Polarizability 34.874416 Å3
Polar Surface Area 112.73 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
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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