Molecule

ID:33540

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c9-7(10)5-3-11-6(8-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
InChIKey
BDAWHHUYCSZZAG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1coc(n1)C1CC1
Isomeric Smiles
c1(nc(oc1)C1CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9335978
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7119016
LogD (pH = 7.4)
-2.3344805
Log P
0.86143136
Molar Refractivity
35.4915
Polarizability
13.509729
Polar Surface Area
63.33
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