Molecule

ID:55934

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c11-8-3-1-2-7(6-8)10-4-5-13-9(10)12/h1-3,6,11H,4-5H2
InChIKey
XDXLLMFKYCZHIB-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)N1CCOC1=O
Isomeric Smiles
N1(C(=O)OCC1)c1cc(O)ccc1
Calculated Properties
JChem
Acid pKa
9.152808
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.219127
LogD (pH = 7.4)
1.211664
Log P
1.2192231
Molar Refractivity
45.6724
Polarizability
17.65348
Polar Surface Area
49.77
Rotatable Bonds
1
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