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26787-78-0 molecular structure
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(2S,5R,6R)-6-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

ChemBase ID: 312871
Molecular Formular: C16H19N3O5S
Molecular Mass: 365.40416
Monoisotopic Mass: 365.10454172
SMILES and InChIs

SMILES:
[C@H]1(C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)NC(=O)[C@@H](c1ccc(cc1)O)N
Canonical SMILES:
O=C([C@@H](c1ccc(cc1)O)N)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI:
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1
InChIKey:
LSQZJLSUYDQPKJ-NJBDSQKTSA-N

Cite this record

CBID:312871 http://www.chembase.cn/molecule-312871.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-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC Traditional name
amoxicillin
Synonyms
Amoxicillin (Amoxycillin)
CAS Number
26787-78-0

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S3015 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2314606  H Acceptors
H Donor LogD (pH = 5.5) -2.3092988 
LogD (pH = 7.4) -2.5697672  Log P -2.3101761 
Molar Refractivity 89.5044 cm3 Polarizability 35.524654 Å3
Polar Surface Area 132.96 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

REFERENCES

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PATENTS

PATENTS

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