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478-57-9 molecular structure
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10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,13(17),14-hexaene

ChemBase ID: 125910
Molecular Formular: C17H17N
Molecular Mass: 235.32358
Monoisotopic Mass: 235.13609955
SMILES and InChIs

SMILES:
c12c(cccc1)CC1c3c(cccc23)CCN1C
Canonical SMILES:
CN1CCc2c3C1Cc1ccccc1c3ccc2
InChI:
InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3
InChIKey:
BZKUYNBAFQJRDM-UHFFFAOYSA-N

Cite this record

CBID:125910 http://www.chembase.cn/molecule-125910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,13(17),14-hexaene
IUPAC Traditional name
aporphine
Synonyms
Aporphine
CAS Number
478-57-9
PubChem SID
162220254
PubChem CID
114911
CHEBI ID
35643
Chemspider ID
102860
Wikipedia Title
Aporphine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9652488  LogD (pH = 7.4) 2.7357547 
Log P 3.701412  Molar Refractivity 76.0263 cm3
Polarizability 30.562721 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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