Molecule

ID:36963

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂
Molecular Mass
218.212
Exact Mass
218.08037558
Charge
0
InChI
InChI=1S/C10H10N4O2/c11-9-8(10(15)16)12-13-14(9)6-7-4-2-1-3-5-7/h1-5H,6,11H2,(H,15,16)
InChIKey
BKIMAZAMIHCYRZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nnn(c1N)Cc1ccccc1
Isomeric Smiles
n1(c(c(nn1)C(=O)O)N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6603878
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.13937925
LogD (pH = 7.4)
-1.6228147
Log P
1.6985015
Molar Refractivity
68.7689
Polarizability
21.148907
Polar Surface Area
94.03
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