Molecule

ID:13882

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c12-5-7(9(14)15)11-8(13)6-1-3-10-4-2-6/h1-4,7,12H,5H2,(H,11,13)(H,14,15)
InChIKey
ICZGHDVYGKKCCF-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)NC(=O)c1ccncc1
Isomeric Smiles
c1(C(=O)NC(C(=O)O)CO)ccncc1
Calculated Properties
JChem
Acid pKa
2.8452454
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.5661397
LogD (pH = 7.4)
-4.6351643
Log P
-1.8588846
Molar Refractivity
49.9984
Polarizability
19.07482
Polar Surface Area
99.52
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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