Molecule

ID:3289

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c10-5-1-4(2-6(11)9(14)15)7(12)3-8(5)13/h1,3,6,10,13H,2,11H2,(H,14,15)/t6-/m0/s1
InChIKey
FKLZKBKFGLLJJV-LURJTMIESA-N
Canonic Smiles
OC(=O)[C@H](CC1=CC(=N)C(=CC1=O)O)N
Isomeric Smiles
N[C@@H](CC1=CC(=N)C(=CC1=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7508855
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-4.31087
LogD (pH = 7.4)
-3.8289266
Log P
-3.8254604
Molar Refractivity
63.8424
Polarizability
19.661892
Polar Surface Area
124.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.51
LOG S
-2.41
Solubility (Water)
8.20e-01 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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