Molecule

ID:16781

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₃
Molecular Mass
228.63236
Exact Mass
228.03016984
Charge
0
InChI
InChI=1S/C9H8N2O3.ClH/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11;/h1-4,6H,5H2,(H,12,13);1H
InChIKey
USYZZKNHUPKMLN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)Cn1cncc1.Cl
Isomeric Smiles
c1(Cn2ccnc2)oc(cc1)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.144839
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.40142342
LogD (pH = 7.4)
-1.1240852
Log P
-0.38201448
Molar Refractivity
48.0467
Polarizability
17.799322
Polar Surface Area
68.26
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