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69-52-3 molecular structure
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sodium (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

ChemBase ID: 312694
Molecular Formular: C16H18N3NaO4S
Molecular Mass: 371.38659
Monoisotopic Mass: 371.09157135
SMILES and InChIs

SMILES:
N12[C@H](C(S[C@@H]1[C@@H](C2=O)NC(=O)[C@@H](c1ccccc1)N)(C)C)C(=O)[O-].[Na+]
Canonical SMILES:
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Na+]
InChI:
InChI=1S/C16H19N3O4S.Na/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);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1
InChIKey:
KLOHDWPABZXLGI-YWUHCJSESA-M

Cite this record

CBID:312694 http://www.chembase.cn/molecule-312694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
IUPAC Traditional name
sodium ampicillin(1-)
Synonyms
Ampicillin sodium
CAS Number
69-52-3

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S3170 external link Add to cart
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Data Source Data ID

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 98.3606 cm3 Polarizability 34.76069 Å3
Polar Surface Area 115.56 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
Sodium expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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