Molecule

ID:6179

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)
InChIKey
CALDTVBHJMBRTM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(N)cc(cc1O)C(=O)O
Isomeric Smiles
C(=O)(O)c1cc(N)c(NC(=O)C)c(O)c1
Calculated Properties
JChem
Acid pKa
4.6539207
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-1.1708759
LogD (pH = 7.4)
-2.9563167
Log P
-0.2639522
Molar Refractivity
54.8585
Polarizability
19.406313
Polar Surface Area
112.65
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.79
LOG S
-1.87
Solubility (Water)
2.82e+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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