Molecule

ID:11413

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂
Molecular Mass
190.1986
Exact Mass
190.07422757
Charge
0
InChI
InChI=1S/C10H10N2O2/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12/h1-4,7H,5-6H2,(H,13,14)
InChIKey
XKGRXBQGCQJOHQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1cnc2c1cccc2
Isomeric Smiles
n1cn(c2c1cccc2)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3754606
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.05672369
LogD (pH = 7.4)
-1.4234816
Log P
0.20058881
Molar Refractivity
50.6492
Polarizability
20.674105
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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