Molecule

ID:45419

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-17-12-3-2-10(14)8-11(12)15-13(16)9-4-6-18-7-5-9/h2-3,8-9H,4-7,14H2,1H3,(H,15,16)
InChIKey
BMYLWKUFBIFQNC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)C1CCOCC1)N
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1OC)C1CCOCC1
Calculated Properties
JChem
Acid pKa
12.303571
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.58195513
LogD (pH = 7.4)
0.6445002
Log P
0.64536476
Molar Refractivity
70.8353
Polarizability
26.214203
Polar Surface Area
73.58
Rotatable Bonds
3
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