Molecule

ID:16239

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₂
Molecular Mass
214.22
Exact Mass
214.07422757
Charge
0
InChI
InChI=1S/C12H10N2O2/c1-16-8-2-3-11-9(6-8)10(7-14-11)12(15)4-5-13/h2-3,6-7,14H,4H2,1H3
InChIKey
RLSUMXJQBPJXFH-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1c[nH]c2c1cc(OC)cc2
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.567743
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4217904
LogD (pH = 7.4)
1.3936346
Log P
1.4221613
Molar Refractivity
59.3339
Polarizability
23.470541
Polar Surface Area
65.88
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation