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162224808 molecular structure
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(2H)

ChemBase ID: 130529
Molecular Formular: H2O
Molecular Mass: 18.01528
Monoisotopic Mass: 18.01056468
SMILES and InChIs

SMILES:
O
Canonical SMILES:
O
InChI:
InChI=1S/H2O/h1H2
InChIKey:
XLYOFNOQVPJJNP-UHFFFAOYSA-N

Cite this record

CBID:130529 http://www.chembase.cn/molecule-130529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H)
IUPAC Traditional name
water-d1
Synonyms
Deuterium hydrogen monoxide
Deuterium hydrogen oxide, Water-d1 , Water-d
Semiheavy water
PubChem SID
162224808
PubChem CID
139859
CHEBI ID
33806
Chemspider ID
123344
Wikipedia Title
Semiheavy_water

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.7  H Acceptors
H Donor LogD (pH = 5.5) -0.652 
LogD (pH = 7.4) -0.652  Log P -0.652 
Molar Refractivity 3.7 cm3 Polarizability 1.4714895 Å3
Polar Surface Area 25.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
Reacts in water expand Show data source
Apperance
Very pale blue, transparent liquid, very similar to regular water expand Show data source
Melting Point
3.81°C expand Show data source
Boiling Point
101.42°C expand Show data source
Density
1.054 g cm-3 expand Show data source
Partition Coefficient
-0.65 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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