Molecule

ID:76532

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₄
Molecular Mass
169.13478
Exact Mass
169.03750771
Charge
0
InChI
InChI=1S/C7H7NO4/c1-3-2-4(9)5(7(11)12)6(10)8-3/h2H,1H3,(H,11,12)(H2,8,9,10)
InChIKey
AEZBEQWWMNSAGB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)c(c(n1)O)C(=O)O
Isomeric Smiles
n1c(c(c(cc1C)O)C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.2882318
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.40379658
LogD (pH = 7.4)
-1.6047856
Log P
1.8318534
Molar Refractivity
40.0241
Polarizability
14.896767
Polar Surface Area
90.65
Rotatable Bonds
1
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