Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01653"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| owl:sameAs | |
| rdfs:label |
"(5z)-5-(1h-Indol-3-Ylmethylene)-4h-Imidazol-4-One"
|
| ns1:description |
"
experimental
This compound belongs to the indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
Indoles
Organic Compounds
Heterocyclic Compounds
Indoles and Derivatives
Indoles
Benzene and Substituted Derivatives
Imidazolinones
Substituted Pyrroles
Tertiary Carboxylic Acid Amides
Tertiary Amines
Secondary Alcohols
Primary Alcohols
Polyamines
Carboxamidines
Carboxylic Acids
Monoalkylamines
substituted pyrrole
imidazolinone
benzene
tertiary carboxylic acid amide
pyrrole
carboxamide group
secondary alcohol
tertiary amine
amidine
polyamine
carboxylic acid amidine
carboxylic acid derivative
primary alcohol
carboxylic acid
amine
alcohol
primary aliphatic amine
primary amine
organonitrogen compound
logP
0.21
ALOGPS
logS
-3.2
ALOGPS
Water Solubility
1.91e-01 g/l
ALOGPS
logP
-0.33
ChemAxon
IUPAC Name
(4Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-1-(2-hydroxyethyl)-4-(1H-indol-3-ylmethylidene)-4,5-dihydro-1H-imidazol-5-one
ChemAxon
Traditional IUPAC Name
(5Z)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-3-(2-hydroxyethyl)-5-(1H-indol-3-ylmethylidene)imidazol-4-one
ChemAxon
Molecular Weight
328.3657
ChemAxon
Monoisotopic Weight
328.153540526
ChemAxon
SMILES
[H]\C(C1=CNC2=CC=CC=C12)=C1\N=C([C@H](N)[C@@H](C)O)N(CCO)C1=O
ChemAxon
Molecular Formula
C17H20N4O3
ChemAxon
InChI
InChI=1S/C17H20N4O3/c1-10(23)15(18)16-20-14(17(24)21(16)6-7-22)8-11-9-19-13-5-3-2-4-12(11)13/h2-5,8-10,15,19,22-23H,6-7,18H2,1H3/b14-8-/t10-,15-/m1/s1
ChemAxon
InChIKey
InChIKey=VFTCTFWPSJPJLY-RKHBVOJPSA-N
ChemAxon
Polar Surface Area (PSA)
114.94
ChemAxon
Refractivity
91.2
ChemAxon
Polarizability
35.67
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
14.65
ChemAxon
pKa (strongest basic)
7.56
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PDB
NYC
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object