Molecule
ID:75441
General Information
Molecular Formula
C₉H₆O₄
Molecular Mass
178.14154
Exact Mass
178.02660867
Charge
0
InChI
InChI=1S/C9H6O4/c10-8(11)5-1-2-7-6(3-5)4-13-9(7)12/h1-3H,4H2,(H,10,11)
InChIKey
QTWUWCFGWYYRRL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)COC2=O
Isomeric Smiles
O1C(=O)c2ccc(cc2C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5613499
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.74708897
LogD (pH = 7.4)
-2.1706069
Log P
1.185533
Molar Refractivity
43.8941
Polarizability
16.427046
Polar Surface Area
63.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...