Molecule

ID:37686

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKey
COJGVNSLWDCUHP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Nc1ccc(cc1)C
Isomeric Smiles
C(=O)(C(=O)O)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
2.8939779
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.87641406
LogD (pH = 7.4)
-1.8021691
Log P
1.6839718
Molar Refractivity
47.7571
Polarizability
17.527336
Polar Surface Area
66.4
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