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162214547 molecular structure
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2-(N-methyl-3-phenylpropanamido)acetic acid

ChemBase ID: 120194
Molecular Formular: C12H15NO3
Molecular Mass: 221.2524
Monoisotopic Mass: 221.10519335
SMILES and InChIs

SMILES:
C(=O)(N(CC(=O)O)C)CCc1ccccc1
Canonical SMILES:
CN(C(=O)CCc1ccccc1)CC(=O)O
InChI:
InChI=1S/C12H15NO3/c1-13(9-12(15)16)11(14)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKey:
XXFLCGHQEKLLCQ-UHFFFAOYSA-N

Cite this record

CBID:120194 http://www.chembase.cn/molecule-120194.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(N-methyl-3-phenylpropanamido)acetic acid
IUPAC Traditional name
(N-methyl-3-phenylpropanamido)acetic acid
Synonyms
2-(N-methyl-3-phenylpropanamido)acetic acid
PubChem SID
162214547
PubChem CID
16783788

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 16783788 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.072977  H Acceptors
H Donor LogD (pH = 5.5) -0.26560244 
LogD (pH = 7.4) -1.9417746  Log P 1.1739556 
Molar Refractivity 59.6668 cm3 Polarizability 23.11036 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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