Molecule

ID:44089

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₅O
Molecular Mass
217.22724
Exact Mass
217.09636
Charge
0
InChI
InChI=1S/C10H11N5O/c11-9-8(10(12)16)13-14-15(9)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H2,12,16)
InChIKey
SPSJTSUTONSWEX-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nnn(c1N)Cc1ccccc1
Isomeric Smiles
c1(c(n(nn1)Cc1ccccc1)N)C(=O)N
Calculated Properties
JChem
Acid pKa
13.134458
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.89155656
LogD (pH = 7.4)
0.8915595
Log P
0.8915588
Molar Refractivity
70.5911
Polarizability
21.63015
Polar Surface Area
99.82
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