Molecule

ID:36094

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₄
Molecular Mass
265.2652
Exact Mass
265.10625598
Charge
0
InChI
InChI=1S/C12H15N3O4/c1-17-8-5-9(18-2)11(19-3)10-6(8)4-7(14-10)12(16)15-13/h4-5,14H,13H2,1-3H3,(H,15,16)
InChIKey
WIWGBQSUHAWLML-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc2c([nH]1)c(OC)c(cc2OC)OC
Isomeric Smiles
[nH]1c(cc2c1c(c(cc2OC)OC)OC)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.52385
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.07199537
LogD (pH = 7.4)
0.073116414
Log P
0.07315974
Molar Refractivity
69.9741
Polarizability
27.376375
Polar Surface Area
98.6
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