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1177348-65-0 molecular structure
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2-methyl-1,4-diazepan-5-one

ChemBase ID: 307600
Molecular Formular: C6H12N2O
Molecular Mass: 128.17228
Monoisotopic Mass: 128.09496301
SMILES and InChIs

SMILES:
C1(=O)NCC(NCC1)C
Canonical SMILES:
CC1NCCC(=O)NC1
InChI:
InChI=1S/C6H12N2O/c1-5-4-8-6(9)2-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)
InChIKey:
DBRLJBXYPHFHLD-UHFFFAOYSA-N

Cite this record

CBID:307600 http://www.chembase.cn/molecule-307600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-1,4-diazepan-5-one
IUPAC Traditional name
2-methyl-1,4-diazepan-5-one
Synonyms
2-methyl-1,4-diazepan-5-one
CAS Number
1177348-65-0
MDL Number
MFCD09864360

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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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.4356253  LogD (pH = 7.4) -1.7102512 
Log P -0.81609887  Molar Refractivity 34.6461 cm3
Polarizability 13.794192 Å3 Polar Surface Area 41.13 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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