Molecule

ID:21026

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c1-2-9(11-5-1)7-12-8-3-4-10-6-8/h8-10H,1-7H2
InChIKey
OXFDYGSXJXYMFY-UHFFFAOYSA-N
Canonic Smiles
N1CCC(C1)OCC1CCCO1
Isomeric Smiles
N1CCC(OCC2OCCC2)C1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.1072319
LogD (pH = 7.4)
-2.7262442
Log P
0.12693691
Molar Refractivity
46.5582
Polarizability
18.76417
Polar Surface Area
30.49
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