Molecule

ID:64963

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c14-4-1-5-16-8-2-3-9-10(6-8)12-7-13-11(9)15/h2-3,6-7,14H,1,4-5H2,(H,12,13,15)
InChIKey
YNBHJHLUBQRXNP-UHFFFAOYSA-N
Canonic Smiles
OCCCOc1ccc2c(c1)nc[nH]c2=O
Isomeric Smiles
c1c(cc2c(c1)c(=O)[nH]cn2)OCCCO
Calculated Properties
JChem
Acid pKa
10.285122
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.06348004
LogD (pH = 7.4)
-0.063566856
Log P
-0.06307174
Molar Refractivity
60.5203
Polarizability
21.846203
Polar Surface Area
70.92
Rotatable Bonds
4
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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