Molecule

ID:40369

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₂O₃
Molecular Mass
182.1766
Exact Mass
182.06914219
Charge
0
InChI
InChI=1S/C8H10N2O3/c1-13-5-2-3-6(7(11)4-5)8(12)10-9/h2-4,11H,9H2,1H3,(H,10,12)
InChIKey
VMRCVWCZLIPZLW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1O)OC
Isomeric Smiles
c1(c(cc(cc1)OC)O)C(=O)NN
Calculated Properties
JChem
Acid pKa
8.026513
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.7144784
LogD (pH = 7.4)
0.6248314
Log P
0.7161738
Molar Refractivity
48.0646
Polarizability
17.763172
Polar Surface Area
84.58
Rotatable Bonds
2
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