Molecule

ID:118754

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₂O₃
Molecular Mass
242.2301
Exact Mass
242.06914219
Charge
0
InChI
InChI=1S/C13H10N2O3/c16-12(9-5-7-14-8-6-9)15-11-4-2-1-3-10(11)13(17)18/h1-8H,(H,15,16)(H,17,18)
InChIKey
CMJFMGCZYUEILA-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccncc1)Nc1ccccc1C(=O)O
Isomeric Smiles
c1(c(NC(=O)c2ccncc2)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.574151
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.21396181
LogD (pH = 7.4)
-1.2039093
Log P
1.9813303
Molar Refractivity
66.6908
Polarizability
24.38836
Polar Surface Area
79.29
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
暂无数据
点击上传数据
References
Bioactivity
Navigation