Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03998"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"[2-(Methyleneamine)-4-(4-Hydroxy-Benzylidine)-5-Oxo-4,5-Dihydro-Imidazol-1-Yl]-Acetaldehyde"
|
| ns1:description |
"
experimental
This compound belongs to the phenols and derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.
Phenols and Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenols and Derivatives
Imidazolinones
Tertiary Carboxylic Acid Amides
Tertiary Amines
Polyamines
Carboxamidines
Carboxylic Acids
Enolates
Enols
Monoalkylamines
Aldehydes
imidazolinone
tertiary carboxylic acid amide
carboxamide group
tertiary amine
carboxylic acid derivative
carboxylic acid amidine
amidine
carboxylic acid
polyamine
enolate
enol
organonitrogen compound
amine
primary amine
primary aliphatic amine
aldehyde
logP
0.23
ALOGPS
logS
-2.9
ALOGPS
Water Solubility
3.30e-01 g/l
ALOGPS
logP
-0.83
ChemAxon
IUPAC Name
2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetaldehyde
ChemAxon
Traditional IUPAC Name
2-[(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxoimidazol-1-yl]acetaldehyde
ChemAxon
Molecular Weight
259.2606
ChemAxon
Monoisotopic Weight
259.095691297
ChemAxon
SMILES
NCC1=N\C(=C/C2=CC=C(O)C=C2)C(=O)N1CC=O
ChemAxon
Molecular Formula
C13H13N3O3
ChemAxon
InChI
InChI=1S/C13H13N3O3/c14-8-12-15-11(13(19)16(12)5-6-17)7-9-1-3-10(18)4-2-9/h1-4,6-7,18H,5,8,14H2/b11-7-
ChemAxon
InChIKey
InChIKey=GUQKPGOLRIKTFQ-XFFZJAGNSA-N
ChemAxon
Polar Surface Area (PSA)
95.99
ChemAxon
Refractivity
70.5
ChemAxon
Polarizability
26.49
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
9.24
ChemAxon
pKa (strongest basic)
7.59
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
17753918
PubChem Substance
46508376
PDB
CR2
"
|
| rdf:type | |
| 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