Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03972"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2-Amino-4h-1,3-Benzoxathiin-4-Ol"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with formula R-O-R' , where R is an alkyl group and R' is an aryl group.
Alkyl Aryl Ethers
Organic Compounds
Organooxygen Compounds
Ethers
Alkyl Aryl Ethers
Benzene and Substituted Derivatives
Dithioacetals
Thioethers
Polyamines
Monoalkylamines
benzene
thioacetal
thioether
polyamine
amine
primary amine
primary aliphatic amine
organonitrogen compound
logP
-0.07
ALOGPS
logS
-1.2
ALOGPS
Water Solubility
1.25e+01 g/l
ALOGPS
logP
1.99
ChemAxon
IUPAC Name
(2S,4S)-2-amino-2,4-dihydro-1,3-benzoxathiin-4-ol
ChemAxon
Traditional IUPAC Name
(2S,4S)-2-amino-2,4-dihydro-1,3-benzoxathiin-4-ol
ChemAxon
Molecular Weight
183.228
ChemAxon
Monoisotopic Weight
183.035399227
ChemAxon
SMILES
N[C@H]1OC2=CC=CC=C2[C@@H](O)S1
ChemAxon
Molecular Formula
C8H9NO2S
ChemAxon
InChI
InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8-/m0/s1
ChemAxon
InChIKey
InChIKey=DVFUKUONLVBBEH-YUMQZZPRSA-N
ChemAxon
Polar Surface Area (PSA)
55.48
ChemAxon
Refractivity
47.57
ChemAxon
Polarizability
17.95
ChemAxon
Rotatable Bond Count
0
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
12.87
ChemAxon
pKa (strongest basic)
5.98
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46936852
PubChem Substance
46509135
PDB
STH
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object