Molecule

ID:2638

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂O₄
Molecular Mass
212.20258
Exact Mass
212.07970687
Charge
0
InChI
InChI=1S/C9H12N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,12-13H,2,10-11H2,(H,14,15)/t6-/m0/s1
InChIKey
OIXIYIGKZVEKPI-LURJTMIESA-N
Canonic Smiles
OC(=O)[C@H](Cc1cc(N)c(cc1O)O)N
Isomeric Smiles
N[C@@H](Cc1cc(N)c(O)cc1O)C(=O)O
Calculated Properties
JChem
Acid pKa
0.9890628
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.2424111
LogD (pH = 7.4)
-2.6518865
Log P
-2.665673
Molar Refractivity
53.7785
Polarizability
20.326147
Polar Surface Area
129.8
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.57
LOG S
-1.82
Solubility (Water)
3.21e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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