Molecule
ID:55464
General Information
Molecular Formula
C₁₁H₁₃ClN₂O₂
Molecular Mass
240.68612
Exact Mass
240.06655535
Charge
0
InChI
InChI=1S/C11H12N2O2.ClH/c1-2-8(11(14)15)9-7-13-6-4-3-5-10(13)12-9;/h3-8H,2H2,1H3,(H,14,15);1H
InChIKey
GIBOMOWZBYDZHU-UHFFFAOYSA-N
Canonic Smiles
CCC(c1nc2n(c1)cccc2)C(=O)O.Cl
Isomeric Smiles
c1ccn2c(c1)nc(c2)C(CC)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.915884
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.10451017
LogD (pH = 7.4)
-0.97584856
Log P
0.15938923
Molar Refractivity
56.0475
Polarizability
21.171751
Polar Surface Area
54.6
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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