Molecule

ID:17988

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c1-4-13-10(12)9-7(3)14-6(2)8(9)5-11/h4-5,11H2,1-3H3
InChIKey
XHYYUBFCPNTODV-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)oc(c1CN)C
Isomeric Smiles
c1(c(c(oc1C)C)CN)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.818585
LogD (pH = 7.4)
-0.33673713
Log P
0.99866736
Molar Refractivity
54.1181
Polarizability
20.380272
Polar Surface Area
65.46
Rotatable Bonds
4
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