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877-95-2 molecular structure
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N-(2-phenylethyl)acetamide

ChemBase ID: 84797
Molecular Formular: C10H13NO
Molecular Mass: 163.21632
Monoisotopic Mass: 163.09971404
SMILES and InChIs

SMILES:
O=C(NCCc1ccccc1)C
Canonical SMILES:
CC(=O)NCCc1ccccc1
InChI:
InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
InChIKey:
MODKMHXGCGKTLE-UHFFFAOYSA-N

Cite this record

CBID:84797 http://www.chembase.cn/molecule-84797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-phenylethyl)acetamide
IUPAC Traditional name
N-(2-phenylethyl)acetamide
Synonyms
N-phenethylacetamide
CAS Number
877-95-2
MDL Number
MFCD00026177
PubChem SID
162071913
PubChem CID
70143

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70143 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.213257  H Acceptors
H Donor LogD (pH = 5.5) 1.206522 
LogD (pH = 7.4) 1.2065221  Log P 1.2065221 
Molar Refractivity 48.7302 cm3 Polarizability 18.90596 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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