Molecule

ID:124456

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₂O₃
Molecular Mass
208.21388
Exact Mass
208.08479225
Charge
0
InChI
InChI=1S/C10H12N2O3/c13-9-5-7-3-1-2-4-8(7)11-12(9)6-10(14)15/h5H,1-4,6H2,(H,14,15)
InChIKey
YCBFCFXGJKVRHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc2CCCCc2cc1=O
Isomeric Smiles
n1(nc2c(cc1=O)CCCC2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7928164
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2274432
LogD (pH = 7.4)
-2.783976
Log P
0.48169085
Molar Refractivity
53.2015
Polarizability
19.982813
Polar Surface Area
69.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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