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1185320-30-2 molecular structure
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10,13-dioxa-4,5,6-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7-tetraene

ChemBase ID: 308805
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
n1nc2c([nH]1)cc1c(c2)OCCO1
Canonical SMILES:
C1COc2c(O1)cc1c(c2)nn[nH]1
InChI:
InChI=1S/C8H7N3O2/c1-2-13-8-4-6-5(9-11-10-6)3-7(8)12-1/h3-4H,1-2H2,(H,9,10,11)
InChIKey:
NAMMFDOALFUXLI-UHFFFAOYSA-N

Cite this record

CBID:308805 http://www.chembase.cn/molecule-308805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
10,13-dioxa-4,5,6-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7-tetraene
IUPAC Traditional name
10,13-dioxa-4,5,6-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7-tetraene
Synonyms
6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,2,3]benzotriazole
CAS Number
1185320-30-2
MDL Number
MFCD12827491

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8142081  LogD (pH = 7.4) 0.8006945 
Log P 0.8144147  Molar Refractivity 45.0155 cm3
Polarizability 18.080389 Å3 Polar Surface Area 60.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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