Molecule

ID:59193

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂
Molecular Mass
204.22518
Exact Mass
204.08987763
Charge
0
InChI
InChI=1S/C11H12N2O2/c1-8-2-4-10-12-9(3-5-11(14)15)7-13(10)6-8/h2,4,6-7H,3,5H2,1H3,(H,14,15)
InChIKey
QLMYOTVXGQPGAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cn2c(n1)ccc(c2)C
Isomeric Smiles
c12n(cc(cc1)C)cc(n2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.2877216
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4420587
LogD (pH = 7.4)
-1.2921301
Log P
-0.405084
Molar Refractivity
56.4624
Polarizability
21.096327
Polar Surface Area
54.6
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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