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38231-86-6 molecular structure
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(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

ChemBase ID: 130113
Molecular Formular: C7H13NO4
Molecular Mass: 175.18242
Monoisotopic Mass: 175.0844579
SMILES and InChIs

SMILES:
O[C@@H]1C(=C[C@H](N)[C@H](O)[C@H]1O)CO
Canonical SMILES:
OCC1=C[C@H](N)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1
InChIKey:
XPHOBMULWMGEBA-VZFHVOOUSA-N

Cite this record

CBID:130113 http://www.chembase.cn/molecule-130113.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
IUPAC Traditional name
valienamine
Synonyms
Valienamine
CAS Number
38231-86-6
PubChem SID
162224398
PubChem CID
193758
CHEMBL
1230806
Chemspider ID
168149
Wikipedia Title
Valienamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.832338  H Acceptors
H Donor LogD (pH = 5.5) -5.7419662 
LogD (pH = 7.4) -4.090651  Log P -3.1384158 
Molar Refractivity 41.8828 cm3 Polarizability 16.75509 Å3
Polar Surface Area 106.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Density
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DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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