Molecule
ID:60426
General Information
Molecular Formula
C₈H₅NO₃
Molecular Mass
163.1302
Exact Mass
163.02694303
Charge
0
InChI
InChI=1S/C8H5NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,10)
InChIKey
MNDKNFRJYMSGTH-UHFFFAOYSA-N
Canonic Smiles
O=c1oc2ccccc2[nH]c1=O
Isomeric Smiles
c1(=O)c(=O)oc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
9.813023
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4678036
LogD (pH = 7.4)
1.4662327
Log P
1.4678236
Molar Refractivity
41.2046
Polarizability
15.284534
Polar Surface Area
55.4
Rotatable Bonds
0
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...