Molecule

ID:11245

General Information
Structure
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c12-7-3-6(4-10-5-7)9(15)11-2-1-8(13)14/h3-5,12H,1-2H2,(H,11,15)(H,13,14)
InChIKey
FHPYYJWFQPMLGL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC(=O)c1cncc(c1)O
Isomeric Smiles
c1(C(=O)NCCC(=O)O)cc(cnc1)O
Calculated Properties
JChem
Acid pKa
2.8060164
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.7562625
LogD (pH = 7.4)
-4.2248917
Log P
-1.7033244
Molar Refractivity
50.6411
Polarizability
19.062965
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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