Molecule

ID:117166

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₄
Molecular Mass
210.1867
Exact Mass
210.06405681
Charge
0
InChI
InChI=1S/C9H10N2O4/c1-5-2-7(10-15-5)8(12)11-3-6(4-11)9(13)14/h2,6H,3-4H2,1H3,(H,13,14)
InChIKey
DCQBXZLSVXKBSF-UHFFFAOYSA-N
Canonic Smiles
O=C(c1noc(c1)C)N1CC(C1)C(=O)O
Isomeric Smiles
c1(C(=O)N2CC(C2)C(=O)O)noc(c1)C
Calculated Properties
JChem
Acid pKa
3.810678
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9749011
LogD (pH = 7.4)
-3.5404634
Log P
-0.28301647
Molar Refractivity
50.0214
Polarizability
18.301973
Polar Surface Area
83.64
Rotatable Bonds
2
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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