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154195-30-9 molecular structure
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1-benzylazepane-2,5-dione

ChemBase ID: 309862
Molecular Formular: C13H15NO2
Molecular Mass: 217.2637
Monoisotopic Mass: 217.11027873
SMILES and InChIs

SMILES:
N1(C(=O)CCC(=O)CC1)Cc1ccccc1
Canonical SMILES:
O=C1CCN(C(=O)CC1)Cc1ccccc1
InChI:
InChI=1S/C13H15NO2/c15-12-6-7-13(16)14(9-8-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey:
CTOCTUGUWVAJRP-UHFFFAOYSA-N

Cite this record

CBID:309862 http://www.chembase.cn/molecule-309862.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzylazepane-2,5-dione
IUPAC Traditional name
1-benzylazepane-2,5-dione
Synonyms
1-benzyl-2,5-azepanedione
CAS Number
154195-30-9
MDL Number
MFCD17677085

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2343669  LogD (pH = 7.4) 1.2343669 
Log P 1.2343669  Molar Refractivity 61.4566 cm3
Polarizability 23.766665 Å3 Polar Surface Area 37.38 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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