Molecule

ID:31777

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₂
Molecular Mass
215.20806
Exact Mass
215.06947654
Charge
0
InChI
InChI=1S/C11H9N3O2/c15-10(16)8-3-1-4-9(7-8)14-11-12-5-2-6-13-11/h1-7H,(H,15,16)(H,12,13,14)
InChIKey
JCCQTGJTDPBYJP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)Nc1ncccn1
Isomeric Smiles
c1(Nc2cc(C(=O)O)ccc2)ncccn1
Calculated Properties
JChem
Acid pKa
4.7393336
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.9953567
LogD (pH = 7.4)
-0.78157353
Log P
1.8260301
Molar Refractivity
58.4107
Polarizability
21.615782
Polar Surface Area
75.11
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