Molecule

ID:60052

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₃
Molecular Mass
233.22334
Exact Mass
233.08004123
Charge
0
InChI
InChI=1S/C11H11N3O3/c15-10(16)6-3-7-14-11(17)8-4-1-2-5-9(8)12-13-14/h1-2,4-5H,3,6-7H2,(H,15,16)
InChIKey
UFCNOKFGMNKFMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1nnc2c(c1=O)cccc2
Isomeric Smiles
n1n(c(=O)c2c(n1)cccc2)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.5072966
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.03165882
LogD (pH = 7.4)
-1.356876
Log P
2.0163176
Molar Refractivity
63.6168
Polarizability
22.075958
Polar Surface Area
82.33
Rotatable Bonds
4
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