Molecule
ID:121241
General Information
Molecular Formula
C₁₁H₁₃N₃O₃
Molecular Mass
235.23922
Exact Mass
235.09569129
Charge
0
InChI
InChI=1S/C11H13N3O3/c1-5(2)3-6-4-7(11(16)17)12-9-8(6)10(15)14-13-9/h4-5H,3H2,1-2H3,(H,16,17)(H2,12,13,14,15)
InChIKey
UWPMSBSNLHBVEF-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1cc(nc2c1c(=O)[nH][nH]2)C(=O)O)C
Isomeric Smiles
c12c(c(cc(n1)C(=O)O)CC(C)C)c(=O)[nH][nH]2
Calculated Properties
JChem
Acid pKa
1.5265746
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.3232979
LogD (pH = 7.4)
-0.27716005
Log P
1.8210491
Molar Refractivity
62.5916
Polarizability
22.397554
Polar Surface Area
91.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...