Molecule

ID:51231

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-2-18-13(17)15-9-7-14(8-10-15)11-5-3-4-6-12(11)16/h3-6,16H,2,7-10H2,1H3
InChIKey
OGBSXIAMRFKRNN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCN(CC1)c1ccccc1O
Isomeric Smiles
N1(C(=O)OCC)CCN(c2c(O)cccc2)CC1
Calculated Properties
Provided by Enamine
CLogP
2.20
H Donor
1
Polar Surface Area
53.01
Rotatable Bonds
3
JChem
Log P
1.83
LogD (pH = 7.4)
1.83
LogD (pH = 5.5)
1.83
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Polar Surface Area
53.01
Molar Refractivity
69
Polarizability
27.21
Acid pKa
10.20
Lipinski's Rule of Five
true
LOG S
-2.11
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