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162214508 molecular structure
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3-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid

ChemBase ID: 120155
Molecular Formular: C10H13NO4
Molecular Mass: 211.21452
Monoisotopic Mass: 211.0844579
SMILES and InChIs

SMILES:
C(C(=O)O)C(c1cc(c(cc1)OC)O)N
Canonical SMILES:
COc1ccc(cc1O)C(CC(=O)O)N
InChI:
InChI=1S/C10H13NO4/c1-15-9-3-2-6(4-8(9)12)7(11)5-10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14)
InChIKey:
MVPHRWQFARWHIX-UHFFFAOYSA-N

Cite this record

CBID:120155 http://www.chembase.cn/molecule-120155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
IUPAC Traditional name
3-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
Synonyms
3-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
PubChem SID
162214508
PubChem CID
12096265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12096265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3274627  H Acceptors
H Donor LogD (pH = 5.5) -1.8524154 
LogD (pH = 7.4) -1.8559904  Log P -1.8509316 
Molar Refractivity 53.4297 cm3 Polarizability 21.055668 Å3
Polar Surface Area 92.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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