Molecule

ID:40979

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-7-9(11(15)13-12)10(14-16-7)8-5-3-2-4-6-8/h2-6H,12H2,1H3,(H,13,15)
InChIKey
NVDQWXGHTJREBS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1c(C)onc1c1ccccc1
Isomeric Smiles
c1(c(noc1C)c1ccccc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.302471
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1240733
LogD (pH = 7.4)
1.1245857
Log P
1.1245928
Molar Refractivity
60.9764
Polarizability
23.290426
Polar Surface Area
81.15
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