Molecule

ID:90927

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O
Molecular Mass
225.24594
Exact Mass
225.09021199
Charge
0
InChI
InChI=1S/C13H11N3O/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13(9)17/h1-6H,14-15H2,(H,16,17)
InChIKey
KKKYRANCRKCGDB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)[nH]c1c(c2=O)ccc(c1)N
Isomeric Smiles
[nH]1c2c(ccc(c2)N)c(=O)c2c1cc(cc2)N
Calculated Properties
JChem
Acid pKa
16.737822
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.5347595
LogD (pH = 7.4)
2.5413425
Log P
2.541427
Molar Refractivity
68.4625
Polarizability
24.663061
Polar Surface Area
81.14
Rotatable Bonds
0
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