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76497-43-3 molecular structure
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3-(methylamino)-3-phenylpropanoic acid

ChemBase ID: 310456
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C(C(=O)O)C(c1ccccc1)NC
Canonical SMILES:
CNC(c1ccccc1)CC(=O)O
InChI:
InChI=1S/C10H13NO2/c1-11-9(7-10(12)13)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)
InChIKey:
ZENXBHNUVVFNRD-UHFFFAOYSA-N

Cite this record

CBID:310456 http://www.chembase.cn/molecule-310456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methylamino)-3-phenylpropanoic acid
IUPAC Traditional name
3-(methylamino)-3-phenylpropanoic acid
Synonyms
3-(methylamino)-3-phenylpropanoic acid
CAS Number
76497-43-3
MDL Number
MFCD02653323

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1723455  LogD (pH = 7.4) -1.1664847 
Log P -1.1654937  Molar Refractivity 49.7602 cm3
Polarizability 19.725445 Å3 Polar Surface Area 49.33 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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