Molecule

ID:77790

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₄
Molecular Mass
155.1082
Exact Mass
155.02185765
Charge
0
InChI
InChI=1S/C6H5NO4/c1-3(8)5-2-4(6(9)10)7-11-5/h2H,1H3,(H,9,10)
InChIKey
BPFNHNJYQWTXHY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc(c1)C(=O)C
Isomeric Smiles
n1c(C(=O)O)cc(o1)C(=O)C
Calculated Properties
JChem
Acid pKa
3.8931077
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7534661
LogD (pH = 7.4)
-3.3582656
Log P
-0.1411269
Molar Refractivity
34.6645
Polarizability
12.650878
Polar Surface Area
80.4
Rotatable Bonds
2
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