Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02960"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"1-Carboxyethylaminomethyl-4-Aminomethylbenzene"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Beta Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Benzene and Substituted Derivatives
Enolates
Polyamines
Carboxylic Acids
Dialkylamines
Alcohols and Polyols
benzene
enolate
polyamine
secondary aliphatic amine
carboxylic acid
secondary amine
amine
alcohol
organonitrogen compound
logP
-2.1
ALOGPS
logS
-3.2
ALOGPS
Water Solubility
1.51e-01 g/l
ALOGPS
logP
-2.4
ChemAxon
IUPAC Name
(4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium
ChemAxon
Traditional IUPAC Name
(4-{[(2-carboxyethyl)amino]methyl}phenyl)methanaminium
ChemAxon
Molecular Weight
209.2649
ChemAxon
Monoisotopic Weight
209.129002798
ChemAxon
SMILES
[NH3+]CC1=CC=C(CNCCC(O)=O)C=C1
ChemAxon
Molecular Formula
C11H17N2O2
ChemAxon
InChI
InChI=1S/C11H16N2O2/c12-7-9-1-3-10(4-2-9)8-13-6-5-11(14)15/h1-4,13H,5-8,12H2,(H,14,15)/p+1
ChemAxon
InChIKey
InChIKey=IHQRRZIPLZXOKB-UHFFFAOYSA-O
ChemAxon
Polar Surface Area (PSA)
76.97
ChemAxon
Refractivity
69.86
ChemAxon
Polarizability
22.92
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.5
ChemAxon
pKa (strongest basic)
9.9
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
5158928
PubChem Substance
46507673
PDB
MN2
"
|
| 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