Molecule

ID:33317

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₂
Molecular Mass
171.23678
Exact Mass
171.12592879
Charge
0
InChI
InChI=1S/C9H17NO2/c11-9(12)7-10-8-5-3-1-2-4-6-8/h8,10H,1-7H2,(H,11,12)
InChIKey
NPLBBQAAYSJEMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC1CCCCCC1
Isomeric Smiles
C(=O)(CNC1CCCCCC1)O
Calculated Properties
JChem
Acid pKa
2.3390644
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.9426869
LogD (pH = 7.4)
-0.9425912
Log P
-0.94250447
Molar Refractivity
46.3932
Polarizability
18.621471
Polar Surface Area
49.33
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