Molecule

ID:113945

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-13-8(12)5-3-2-4-9-6(5)7(10)11/h2-4H,1H3,(H,10,11)
InChIKey
PRENKBUQKMUCHQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccnc1C(=O)O
Isomeric Smiles
c1(c(C(=O)O)nccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
0.59603506
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1798271
LogD (pH = 7.4)
-2.5640545
Log P
0.80248356
Molar Refractivity
42.8106
Polarizability
16.318342
Polar Surface Area
76.49
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