Molecule

ID:76004

General Information
Structure
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)17-10-4-2-3-9(5-10)12(15)16/h2-7H,1H3,(H,15,16)
InChIKey
OKPBLLHANTVVJS-UHFFFAOYSA-N
Canonic Smiles
Cc1cncc(n1)Oc1cccc(c1)C(=O)O
Isomeric Smiles
O(c1cccc(c1)C(=O)O)c1nc(cnc1)C
Calculated Properties
JChem
Acid pKa
3.8175006
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.26379028
LogD (pH = 7.4)
-1.8327044
Log P
1.4215988
Molar Refractivity
60.1462
Polarizability
22.987648
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