Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02275"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the imidazolinones. These are organic compounds containing an imidazolinone moiety, which is an imidazoline ring bearing a ketone.
Imidazolinones
Organic Compounds
Heterocyclic Compounds
Azolines
Imidazolines
Tertiary Carboxylic Acid Amides
Ketones
Tertiary Amines
Carboxamidines
Polyamines
Carboxylic Acids
Enolates
Monoalkylamines
Aldehydes
tertiary carboxylic acid amide
carboxamide group
tertiary amine
ketone
amidine
carboxylic acid derivative
enolate
carboxylic acid
polyamine
carboxylic acid amidine
organonitrogen compound
amine
primary amine
carbonyl group
primary aliphatic amine
aldehyde
logP
0.18
ALOGPS
logS
-2.5
ALOGPS
Water Solubility
7.58e-01 g/l
ALOGPS
logP
-1.3
ChemAxon
IUPAC Name
2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde
ChemAxon
Traditional IUPAC Name
2-[(4R)-2-(aminomethyl)-5-oxo-4-[(4-oxocyclohexa-2,5-dien-1-yl)methyl]-4H-imidazol-1-yl]acetaldehyde
ChemAxon
Molecular Weight
261.2765
ChemAxon
Monoisotopic Weight
261.111341361
ChemAxon
SMILES
NCC1=N[C@H](CC2C=CC(=O)C=C2)C(=O)N1CC=O
ChemAxon
Molecular Formula
C13H15N3O3
ChemAxon
InChI
InChI=1S/C13H15N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6,9,11H,5,7-8,14H2/t11-/m1/s1
ChemAxon
InChIKey
InChIKey=MONOYMGQJZJGBR-LLVKDONJSA-N
ChemAxon
Polar Surface Area (PSA)
92.83
ChemAxon
Refractivity
70.84
ChemAxon
Polarizability
26.45
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
8.2
ChemAxon
pKa (strongest basic)
7.34
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936335
PubChem Substance
46506199
ChemSpider
2538107
PDB
PBI
"
|
| owl:sameAs | |
| rdfs:label |
"[2-Aminomethyl-5-Oxo-4-(4-Oxo-Cyclohexa-2,5-Dienylmethyl)-4,5-Dihydro-Imidazol-1-Yl] -Acetaldehyde"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object