Molecule
ID:123851
General Information
Molecular Formula
C₉H₁₀N₂O₃
Molecular Mass
194.1873
Exact Mass
194.06914219
Charge
0
InChI
InChI=1S/C9H10N2O3/c10-4-9(12)11-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5,10H2,(H,11,12)
InChIKey
WHPGBQBVYRZGGJ-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1ccc2c(c1)OCO2
Isomeric Smiles
c12cc(NC(=O)CN)ccc1OCO2
Calculated Properties
JChem
Acid pKa
13.535347
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.4629982
LogD (pH = 7.4)
-0.76859176
Log P
-0.08994019
Molar Refractivity
50.0476
Polarizability
19.236612
Polar Surface Area
73.58
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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