Molecule

ID:61535

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀NNaO₂
Molecular Mass
187.17097
Exact Mass
187.06092285
Charge
0
InChI
InChI=1S/C9H11NO2.Na/c1-9(2,8(11)12)7-3-5-10-6-4-7;/h3-6H,1-2H3,(H,11,12);/q;+1/p-1
InChIKey
KIYASFVHAUTUNK-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C(c1ccncc1)(C)C.[Na+]
Isomeric Smiles
C(=O)(C(c1ccncc1)(C)C)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.873936
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.04420188
LogD (pH = 7.4)
-1.5544395
Log P
0.5413827
Molar Refractivity
55.1213
Polarizability
17.199345
Polar Surface Area
53.02
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