Molecule

ID:2159

General Information
Structure
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)
InChIKey
RKILOCCSAVHHJT-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)NC(=O)C(=O)O
Isomeric Smiles
NCc1ccc(NC(=O)C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
2.5204194
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.9666795
LogD (pH = 7.4)
-1.9697326
Log P
-1.9665155
Molar Refractivity
51.1893
Polarizability
19.125965
Polar Surface Area
92.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.93
LOG S
-2.4
Solubility (Water)
7.70e-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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