Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04458"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
Phenethylamines
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenethylamines
Bromobenzenes
Cyclopropanecarboxylic Acids and Derivatives
Aryl Bromides
Secondary Carboxylic Acid Amides
Sulfoxides
Enolates
Polyamines
Carboxylic Acids
Organochlorides
Organobromides
Alkyl Chlorides
bromobenzene
aryl bromide
cyclopropanecarboxylic acid or derivative
aryl halide
sulfoxide
carboxamide group
secondary carboxylic acid amide
polyamine
enolate
carboxylic acid derivative
carboxylic acid
organochloride
organobromide
organohalogen
amine
organonitrogen compound
alkyl halide
alkyl chloride
logP
3.61
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
6.77e-02 g/l
ALOGPS
logP
3.18
ChemAxon
IUPAC Name
(1R,3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,2-dichloro-1-[(S)-methanesulfinyl]-3-methylcyclopropane-1-carboxamide
ChemAxon
Traditional IUPAC Name
(1R,3S)-N-[(1S)-1-(4-bromophenyl)ethyl]-2,2-dichloro-1-[(S)-methanesulfinyl]-3-methylcyclopropane-1-carboxamide
ChemAxon
Molecular Weight
413.157
ChemAxon
Monoisotopic Weight
410.946217512
ChemAxon
SMILES
C[C@H](NC(=O)[C@@]1([C@H](C)C1(Cl)Cl)[S@](C)=O)C1=CC=C(Br)C=C1
ChemAxon
Molecular Formula
C14H16BrCl2NO2S
ChemAxon
InChI
InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13+,21-/m0/s1
ChemAxon
InChIKey
InChIKey=VMASMYSTIDDLTO-IHOOPEAUSA-N
ChemAxon
Polar Surface Area (PSA)
46.17
ChemAxon
Refractivity
91.42
ChemAxon
Polarizability
35.89
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
10.44
ChemAxon
pKa (strongest basic)
-5.2
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
46936982
PubChem Substance
46506483
PDB
MS2
"
|
| rdfs:label |
"2,2-Dichloro-1-Methanesulfinyl-3-Methyl-Cyclopropanecarboxylic Acid [1-(4-Bromo-Phenyl)-Ethyl]-Amide"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object