Molecule

ID:77459

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₃
Molecular Mass
230.2194
Exact Mass
230.06914219
Charge
0
InChI
InChI=1S/C12H10N2O3/c1-8-6-13-7-11(14-8)17-10-4-2-9(3-5-10)12(15)16/h2-7H,1H3,(H,15,16)
InChIKey
PPGBPVGCYRDKMI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Oc1cncc(n1)C
Isomeric Smiles
O(c1ccc(cc1)C(=O)O)c1nc(cnc1)C
Calculated Properties
JChem
Acid pKa
4.263248
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.16254413
LogD (pH = 7.4)
-1.5678679
Log P
1.4215988
Molar Refractivity
60.1462
Polarizability
22.987213
Polar Surface Area
72.31
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