Molecule

ID:17265

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-9-13-6-7-14(9)8-10-2-4-11(5-3-10)12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKey
ZZIJCEAXGOLEIE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Cn1ccnc1C
Isomeric Smiles
n1(Cc2ccc(cc2)C(=O)O)c(ncc1)C
Calculated Properties
JChem
Acid pKa
4.160706
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.29206726
LogD (pH = 7.4)
-0.057555087
Log P
0.26968652
Molar Refractivity
60.219
Polarizability
22.591076
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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