Molecule

ID:117296

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₂
Molecular Mass
202.2093
Exact Mass
202.07422757
Charge
0
InChI
InChI=1S/C11H10N2O2/c14-11(15)10-3-1-9(2-4-10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15)
InChIKey
PBTHRDAMTTXZFL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Cn1cncc1
Isomeric Smiles
n1cn(cc1)Cc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.160525
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.63696784
LogD (pH = 7.4)
-0.08506234
Log P
0.67574584
Molar Refractivity
55.7783
Polarizability
20.830374
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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