Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03244"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(S)-2-[4-(Aminomethyl)-1h-1,2,3-Triazol-1-Yl]-4-Methylpentanoic Acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
Triazoles
Organic Compounds
Heterocyclic Compounds
Azoles
Triazoles
Polyamines
Enolates
Carboxylic Acids
Monoalkylamines
carboxylic acid derivative
enolate
carboxylic acid
polyamine
primary amine
amine
primary aliphatic amine
organonitrogen compound
logP
-1.9
ALOGPS
logS
-1.6
ALOGPS
Water Solubility
5.75e+00 g/l
ALOGPS
logP
-1.7
ChemAxon
IUPAC Name
(2R)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid
ChemAxon
Traditional IUPAC Name
(2R)-2-[4-(aminomethyl)-1,2,3-triazol-1-yl]-4-methylpentanoic acid
ChemAxon
Molecular Weight
212.2489
ChemAxon
Monoisotopic Weight
212.127325776
ChemAxon
SMILES
CC(C)C[C@@H](N1C=C(CN)N=N1)C(O)=O
ChemAxon
Molecular Formula
C9H16N4O2
ChemAxon
InChI
InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m1/s1
ChemAxon
InChIKey
InChIKey=IAMZCZOWEDXWHW-MRVPVSSYSA-N
ChemAxon
Polar Surface Area (PSA)
94.03
ChemAxon
Refractivity
65.52
ChemAxon
Polarizability
22.32
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.49
ChemAxon
pKa (strongest basic)
8.24
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
17754191
PubChem Substance
46505093
PDB
TA4
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object