Molecule

ID:37576

General Information
Structure
Molecular Formula
C₁₀H₁₀N₂O₃
Molecular Mass
206.198
Exact Mass
206.06914219
Charge
0
InChI
InChI=1S/C10H10N2O3/c13-9(14)7-2-1-3-8(6-7)12-5-4-11-10(12)15/h1-3,6H,4-5H2,(H,11,15)(H,13,14)
InChIKey
REVYTXLGZSYHEG-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN1c1cccc(c1)C(=O)O
Isomeric Smiles
N1CCN(C1=O)c1cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9102008
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1446537
LogD (pH = 7.4)
-2.7570803
Log P
0.45121074
Molar Refractivity
52.8975
Polarizability
19.847137
Polar Surface Area
69.64
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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