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443749-33-5 molecular structure
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13-methyl-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

ChemBase ID: 11433
Molecular Formular: C14H13NO
Molecular Mass: 211.25912
Monoisotopic Mass: 211.09971404
SMILES and InChIs

SMILES:
O1c2c(CNc3c1cccc3)cc(cc2)C
Canonical SMILES:
Cc1ccc2c(c1)CNc1c(O2)cccc1
InChI:
InChI=1S/C14H13NO/c1-10-6-7-13-11(8-10)9-15-12-4-2-3-5-14(12)16-13/h2-8,15H,9H2,1H3
InChIKey:
NCEYQLGZLWZIPV-UHFFFAOYSA-N

Cite this record

CBID:11433 http://www.chembase.cn/molecule-11433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-methyl-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
IUPAC Traditional name
13-methyl-2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene
Synonyms
2-Methyl-10,11-dihydro-dibenzo[b,f][1,4]oxazepine
CAS Number
443749-33-5
MDL Number
MFCD02737887
PubChem SID
160974740
PubChem CID
649766

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 649766 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.579425  H Acceptors
H Donor LogD (pH = 5.5) 3.2096357 
LogD (pH = 7.4) 3.2109427  Log P 3.21096 
Molar Refractivity 66.0884 cm3 Polarizability 24.69096 Å3
Polar Surface Area 21.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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