Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01797"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Peptides
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Alpha Amino Acids and Derivatives
Ureides
Imidazolinones
Polyols
Secondary Carboxylic Acid Amides
Enolates
Polyamines
Carboxylic Acids
Monoalkylamines
alpha-amino acid or derivative
ureide
imidazolinone
3-imidazoline
polyol
secondary carboxylic acid amide
carboxamide group
enolate
polyamine
carboxylic acid
primary aliphatic amine
organonitrogen compound
amine
primary amine
logP
-0.41
ALOGPS
logS
-1.3
ALOGPS
Water Solubility
1.20e+01 g/l
ALOGPS
logP
-7.4
ChemAxon
IUPAC Name
(2S)-2-(aminomethyl)-3-(carboxymethyl)-2,4-dihydroxy-5-oxo-2,5-dihydro-1H-imidazol-3-ium
ChemAxon
Traditional IUPAC Name
(2S)-2-(aminomethyl)-1-(carboxymethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium
ChemAxon
Molecular Weight
204.1607
ChemAxon
Monoisotopic Weight
204.062045445
ChemAxon
SMILES
NC[C@]1(O)NC(=O)C(O)=[N+]1CC(O)=O
ChemAxon
Molecular Formula
C6H10N3O5
ChemAxon
InChI
InChI=1S/C6H9N3O5/c7-2-6(14)8-4(12)5(13)9(6)1-3(10)11/h14H,1-2,7H2,(H2,8,10,11,12)/p+1/t6-/m0/s1
ChemAxon
InChIKey
InChIKey=IMYOMVNQPPPJHU-LURJTMIESA-O
ChemAxon
Polar Surface Area (PSA)
135.89
ChemAxon
Refractivity
53.66
ChemAxon
Polarizability
17.4
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
1.77
ChemAxon
pKa (strongest basic)
7.25
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936219
PubChem Substance
46507549
PDB
CR5
"
|
| owl:sameAs | |
| rdfs:label |
"(2r)-2-(Aminomethyl)-2,4-Dihydroxy-5-Oxo-3-(2-Oxoethyl)-2,5-Dihydro-1h-Imidazol-3-Ium"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object