Molecule

ID:2017

General Information
Structure
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c1-5(12)11-8-3-2-6(9(13)14)4-7(8)10/h2-4H,10H2,1H3,(H,11,12)(H,13,14)
InChIKey
MJMLUICFHWSBQZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1N)C(=O)O
Isomeric Smiles
C(=O)(O)c1cc(N)c(NC(=O)C)cc1
Calculated Properties
JChem
Acid pKa
4.861362
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.692726
LogD (pH = 7.4)
-2.4620004
Log P
0.03961314
Molar Refractivity
52.8776
Polarizability
18.737835
Polar Surface Area
92.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.58
LOG S
-1.93
Solubility (Water)
2.29e+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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