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MFCD13562918 molecular structure
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4,6,12-triazatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene

ChemBase ID: 50305
Molecular Formular: C9H11N3
Molecular Mass: 161.20374
Monoisotopic Mass: 161.09529737
SMILES and InChIs

SMILES:
c12c(CC3NC1CC3)ncnc2
Canonical SMILES:
c1ncc2c(n1)CC1NC2CC1
InChI:
InChI=1S/C9H11N3/c1-2-8-7-4-10-5-11-9(7)3-6(1)12-8/h4-6,8,12H,1-3H2
InChIKey:
OTYQMHKAYHPBDY-UHFFFAOYSA-N

Cite this record

CBID:50305 http://www.chembase.cn/molecule-50305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6,12-triazatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene
IUPAC Traditional name
4,6,12-triazatricyclo[7.2.1.0^{2,7}]dodeca-2(7),3,5-triene
Synonyms
4,6,12-Triazatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-triene
MDL Number
MFCD13562918
PubChem SID
162055068
PubChem CID
44304974

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 44304974 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9634233  LogD (pH = 7.4) -1.8361725 
Log P 0.20312782  Molar Refractivity 45.5835 cm3
Polarizability 17.73009 Å3 Polar Surface Area 37.81 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

INTERNET

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