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105182-45-4 molecular structure
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(3S,7S)-10-fluoro-2,8-dioxa-5-azatricyclo[7.4.0.03,7]trideca-1(13),9,11-triene

ChemBase ID: 127461
Molecular Formular: C10H10FNO2
Molecular Mass: 195.1903032
Monoisotopic Mass: 195.06955679
SMILES and InChIs

SMILES:
Fc1c2O[C@@H]3[C@@H](Oc2ccc1)CNC3
Canonical SMILES:
Fc1cccc2c1O[C@H]1CNC[C@@H]1O2
InChI:
InChI=1S/C10H10FNO2/c11-6-2-1-3-7-10(6)14-9-5-12-4-8(9)13-7/h1-3,8-9,12H,4-5H2/t8-,9-/m0/s1
InChIKey:
XSOUHEXVEOQRKJ-IUCAKERBSA-N

Cite this record

CBID:127461 http://www.chembase.cn/molecule-127461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,7S)-10-fluoro-2,8-dioxa-5-azatricyclo[7.4.0.03,7]trideca-1(13),9,11-triene
IUPAC Traditional name
fluparoxan
Synonyms
Fluparoxan
CAS Number
105182-45-4
PubChem SID
162221780
PubChem CID
72036
CHEMBL
1765294
Chemspider ID
65029
Unique Ingredient Identifier
WGA8E072GX
Wikipedia Title
Fluparoxan

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.2126861  Molar Refractivity 47.3276 cm3
Polarizability 18.827658 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) -1.9600433  LogD (pH = 7.4) -0.86395437 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

DETAILS

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