Molecule

ID:62158

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c12-5-3-7-6-9(11-13-7)8-2-1-4-10-8/h6,8,10,12H,1-5H2
InChIKey
CPJIYFNFJJPELC-UHFFFAOYSA-N
Canonic Smiles
OCCc1onc(c1)C1CCCN1
Isomeric Smiles
n1c(cc(o1)CCO)C1NCCC1
Calculated Properties
JChem
Acid pKa
15.423152
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.188587
LogD (pH = 7.4)
-1.6605636
Log P
-0.19202322
Molar Refractivity
49.0709
Polarizability
18.722095
Polar Surface Area
58.29
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