Molecule

ID:87331

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c16-13(17)9-4-3-5-11-10(9)8-14-15(11)12-6-1-2-7-18-12/h3-5,8,12H,1-2,6-7H2,(H,16,17)
InChIKey
SFBZBDJWQOVUGI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1cnn2C1CCCCO1
Isomeric Smiles
O1CCCCC1n1c2cccc(c2cn1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3323333
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.1743584
LogD (pH = 7.4)
-1.4410006
Log P
1.9781339
Molar Refractivity
76.5788
Polarizability
26.14439
Polar Surface Area
64.35
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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