Molecule

ID:16604

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-2-9(11(14)15)13-7-12-8-5-3-4-6-10(8)13/h3-7,9H,2H2,1H3,(H,14,15)
InChIKey
ZEWUJLZQFQTWHE-UHFFFAOYSA-N
Canonic Smiles
CCC(n1cnc2c1cccc2)C(=O)O
Isomeric Smiles
c12n(C(C(=O)O)CC)cnc1cccc2
Calculated Properties
JChem
Acid pKa
4.0646873
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.81743366
LogD (pH = 7.4)
-0.6611417
Log P
0.97371346
Molar Refractivity
54.9677
Polarizability
22.51569
Polar Surface Area
55.12
Rotatable Bonds
3
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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