Molecule

ID:12451

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₂
Molecular Mass
243.26122
Exact Mass
243.10077667
Charge
0
InChI
InChI=1S/C13H13N3O2/c17-13(18)10-6-9-12(15-7-14-9)11(16-10)8-4-2-1-3-5-8/h1-5,7,10-11,16H,6H2,(H,14,15)(H,17,18)
InChIKey
KFBHKNNDUHHZKT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1NC(c2ccccc2)c2c(C1)[nH]cn2
Isomeric Smiles
C1(NC(c2c(C1)[nH]cn2)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5110586
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.7576828
LogD (pH = 7.4)
-1.6056194
Log P
-1.5381799
Molar Refractivity
64.9828
Polarizability
25.410532
Polar Surface Area
78.01
Rotatable Bonds
2
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